(3S,4S)-4-[4-(2-chloroethoxy)phenyl]-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromene;1-[(3,5-ditert-butylphenyl)methyl]-4-[2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]ethyl]piperazine;1-[(3,5-ditert-butylphenyl)methyl]piperazine

C94H125ClN4O12 — CID 159160805

IUPAC(3S,4S)-4-[4-(2-chloroethoxy)phenyl]-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromene;1-[(3,5-ditert-butylphenyl)methyl]-4-[2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]ethyl]piperazine;1-[(3,5-ditert-butylphenyl)methyl]piperazine
SMILESCC(C)(C)c1cc(CN2CCNCC2)cc(C(C)(C)C)c1.COCOc1ccc([C@@]2(C)COc3cc(OCOC)ccc3[C@H]2c2ccc(OCCCl)cc2)cc1.COCOc1ccc([C@@]2(C)COc3cc(OCOC)ccc3[C@H]2c2ccc(OCCN3CCN(Cc4cc(C(C)(C)C)cc(C(C)(C)C)c4)CC3)cc2)cc1
InChIInChI=1S/C47H62N2O6.C28H31ClO6.C19H32N2/c1-45(2,3)37-26-34(27-38(28-37)46(4,5)6)30-49-22-20-48(21-23-49)24-25-52-39-14-10-35(11-15-39)44-42-19-18-41(55-33-51-9)29-43(42)53-31-47(44,7)36-12-16-40(17-13-36)54-32-50-8;1-28(21-6-10-23(11-7-21)34-18-30-2)17-33-26-16-24(35-19-31-3)12-13-25(26)27(28)20-4-8-22(9-5-20)32-15-14-29;1-18(2,3)16-11-15(12-17(13-16)19(4,5)6)14-21-9-7-20-8-10-21/h10-19,26-29,44H,20-25,30-33H2,1-9H3;4-13,16,27H,14-15,17-19H2,1-3H3;11-13,20H,7-10,14H2,1-6H3/t44-,47-;27-,28-;/m11./s1
InChIKeyKKLOIMFCEUITJU-BLDPMMQBSA-N
MW1538.50 g/mol
LogP18.36
Rot. Bonds27

About (3S,4S)-4-[4-(2-chloroethoxy)phenyl]-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromene;1-[(3,5-ditert-butylphenyl)methyl]-4-[2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]ethyl]piperazine;1-[(3,5-ditert-butylphenyl)methyl]piperazine

(3S,4S)-4-[4-(2-chloroethoxy)phenyl]-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromene;1-[(3,5-ditert-butylphenyl)methyl]-4-[2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]ethyl]piperazine;1-[(3,5-ditert-butylphenyl)methyl]piperazine (PubChem CID 159160805) has the molecular formula C94H125ClN4O12 and a molecular weight of 1538.50 g/mol. Its IUPAC name is (3S,4S)-4-[4-(2-chloroethoxy)phenyl]-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromene;1-[(3,5-ditert-butylphenyl)methyl]-4-[2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]ethyl]piperazine;1-[(3,5-ditert-butylphenyl)methyl]piperazine.

Molecular Properties

Compound Name(3S,4S)-4-[4-(2-chloroethoxy)phenyl]-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromene;1-[(3,5-ditert-butylphenyl)methyl]-4-[2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]ethyl]piperazine;1-[(3,5-ditert-butylphenyl)methyl]piperazine
PubChem CID159160805
Molecular FormulaC94H125ClN4O12
Molecular Weight1538.50 g/mol
Exact Mass1536.90
IUPAC Name(3S,4S)-4-[4-(2-chloroethoxy)phenyl]-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromene;1-[(3,5-ditert-butylphenyl)methyl]-4-[2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]ethyl]piperazine;1-[(3,5-ditert-butylphenyl)methyl]piperazine
SMILESCC(C)(C)c1cc(CN2CCNCC2)cc(C(C)(C)C)c1.COCOc1ccc([C@@]2(C)COc3cc(OCOC)ccc3[C@H]2c2ccc(OCCCl)cc2)cc1.COCOc1ccc([C@@]2(C)COc3cc(OCOC)ccc3[C@H]2c2ccc(OCCN3CCN(Cc4cc(C(C)(C)C)cc(C(C)(C)C)c4)CC3)cc2)cc1
InChIInChI=1S/C47H62N2O6.C28H31ClO6.C19H32N2/c1-45(2,3)37-26-34(27-38(28-37)46(4,5)6)30-49-22-20-48(21-23-49)24-25-52-39-14-10-35(11-15-39)44-42-19-18-41(55-33-51-9)29-43(42)53-31-47(44,7)36-12-16-40(17-13-36)54-32-50-8;1-28(21-6-10-23(11-7-21)34-18-30-2)17-33-26-16-24(35-19-31-3)12-13-25(26)27(28)20-4-8-22(9-5-20)32-15-14-29;1-18(2,3)16-11-15(12-17(13-16)19(4,5)6)14-21-9-7-20-8-10-21/h10-19,26-29,44H,20-25,30-33H2,1-9H3;4-13,16,27H,14-15,17-19H2,1-3H3;11-13,20H,7-10,14H2,1-6H3/t44-,47-;27-,28-;/m11./s1
InChIKeyKKLOIMFCEUITJU-BLDPMMQBSA-N
XLogP18.36
TPSA132.51 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001538.50
LogP ≤ 518.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3S,4S)-4-[4-(2-chloroethoxy)phenyl]-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromene;1-[(3,5-ditert-butylphenyl)methyl]-4-[2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]ethyl]piperazine;1-[(3,5-ditert-butylphenyl)methyl]piperazine with MolForge

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Related Compounds

7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3,4-dimethyl-2,4-dihydrochromene
CID 23538005
7-(methoxymethoxy)-3-[4-(methoxymethyl)phenyl]-3-methyl-4-[4-(4-propoxyphenyl)butyl]-2,4-dihydrochromene
CID 59109821
9-[4-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid
CID 59109868
6,6,7,7,7-pentafluoro-2-[5-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]pentyl]heptanoic acid
CID 87901792
1-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]-3,3-dimethylbutan-2-one
CID 139924976
1-[2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazine
CID 171791427
1-[4-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]butyl]piperidine-2-carboxylate
CID 18770215
2-[2-[4-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]phenoxy]ethyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioic acid
CID 22033265
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1,4-diazepane
CID 82091513
(3S,4S)-7-(methoxymethoxy)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene
CID 59109996
1-[[4-[2-(3-methoxyphenoxy)ethyl]phenyl]methyl]piperazine
CID 67327483
1,4-bis[(4-tert-butylphenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 11328765

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[4-(2-chloroethoxy)phenyl]-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromene;1-[(3,5-ditert-butylphenyl)methyl]-4-[2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]ethyl]piperazine;1-[(3,5-ditert-butylphenyl)methyl]piperazine?
The IUPAC name of (3S,4S)-4-[4-(2-chloroethoxy)phenyl]-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromene;1-[(3,5-ditert-butylphenyl)methyl]-4-[2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]ethyl]piperazine;1-[(3,5-ditert-butylphenyl)methyl]piperazine (CID 159160805) is (3S,4S)-4-[4-(2-chloroethoxy)phenyl]-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromene;1-[(3,5-ditert-butylphenyl)methyl]-4-[2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]ethyl]piperazine;1-[(3,5-ditert-butylphenyl)methyl]piperazine.
What is the SMILES notation for (3S,4S)-4-[4-(2-chloroethoxy)phenyl]-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromene;1-[(3,5-ditert-butylphenyl)methyl]-4-[2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]ethyl]piperazine;1-[(3,5-ditert-butylphenyl)methyl]piperazine?
The canonical SMILES for (3S,4S)-4-[4-(2-chloroethoxy)phenyl]-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromene;1-[(3,5-ditert-butylphenyl)methyl]-4-[2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]ethyl]piperazine;1-[(3,5-ditert-butylphenyl)methyl]piperazine is CC(C)(C)c1cc(CN2CCNCC2)cc(C(C)(C)C)c1.COCOc1ccc([C@@]2(C)COc3cc(OCOC)ccc3[C@H]2c2ccc(OCCCl)cc2)cc1.COCOc1ccc([C@@]2(C)COc3cc(OCOC)ccc3[C@H]2c2ccc(OCCN3CCN(Cc4cc(C(C)(C)C)cc(C(C)(C)C)c4)CC3)cc2)cc1.
What is the InChIKey of (3S,4S)-4-[4-(2-chloroethoxy)phenyl]-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromene;1-[(3,5-ditert-butylphenyl)methyl]-4-[2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]ethyl]piperazine;1-[(3,5-ditert-butylphenyl)methyl]piperazine?
The InChIKey is KKLOIMFCEUITJU-BLDPMMQBSA-N. The full InChI is InChI=1S/C47H62N2O6.C28H31ClO6.C19H32N2/c1-45(2,3)37-26-34(27-38(28-37)46(4,5)6)30-49-22-20-48(21-23-49)24-25-52-39-14-10-35(11-15-39)44-42-19-18-41(55-33-51-9)29-43(42)53-31-47(44,7)36-12-16-40(17-13-36)54-32-50-8;1-28(21-6-10-23(11-7-21)34-18-30-2)17-33-26-16-24(35-19-31-3)12-13-25(26)27(28)20-4-8-22(9-5-20)32-15-14-29;1-18(2,3)16-11-15(12-17(13-16)19(4,5)6)14-21-9-7-20-8-10-21/h10-19,26-29,44H,20-25,30-33H2,1-9H3;4-13,16,27H,14-15,17-19H2,1-3H3;11-13,20H,7-10,14H2,1-6H3/t44-,47-;27-,28-;/m11./s1.
What are the key properties of (3S,4S)-4-[4-(2-chloroethoxy)phenyl]-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromene;1-[(3,5-ditert-butylphenyl)methyl]-4-[2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]ethyl]piperazine;1-[(3,5-ditert-butylphenyl)methyl]piperazine?
(3S,4S)-4-[4-(2-chloroethoxy)phenyl]-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromene;1-[(3,5-ditert-butylphenyl)methyl]-4-[2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]ethyl]piperazine;1-[(3,5-ditert-butylphenyl)methyl]piperazine has a molecular weight of 1538.50 g/mol, XLogP of 18.36, 27 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[4-(2-chloroethoxy)phenyl]-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromene;1-[(3,5-ditert-butylphenyl)methyl]-4-[2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]ethyl]piperazine;1-[(3,5-ditert-butylphenyl)methyl]piperazine is sourced from PubChem (CID 159160805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).