(E)-3-[4-chloro-3-(2-ethyl-6,7,8,9-tetrahydro-4H-quinolizin-1-yl)-2-methylphenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoic acid;2-methylpentane;N-propylpropan-1-amine

C48H68ClFN2O3 — CID 171788705

IUPAC(E)-3-[4-chloro-3-(2-ethyl-6,7,8,9-tetrahydro-4H-quinolizin-1-yl)-2-methylphenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoic acid;2-methylpentane;N-propylpropan-1-amine
SMILESCCC1=CCN2CCCCC2=C1c1c(Cl)ccc(/C(CCCOc2cccc3cc(F)ccc23)=C(\CC)C(=O)O)c1C.CCCC(C)C.CCCNCCC
InChIInChI=1S/C36H39ClFNO3.C6H15N.C6H14/c1-4-24-18-20-39-19-7-6-12-32(39)35(24)34-23(3)28(16-17-31(34)37)30(27(5-2)36(40)41)11-9-21-42-33-13-8-10-25-22-26(38)14-15-29(25)33;1-3-5-7-6-4-2;1-4-5-6(2)3/h8,10,13-18,22H,4-7,9,11-12,19-21H2,1-3H3,(H,40,41);7H,3-6H2,1-2H3;6H,4-5H2,1-3H3/b30-27+;;
InChIKeyHSAWWHFIFNOHHO-VDOSEGRPSA-N
MW775.53 g/mol
LogP13.43
Rot. Bonds16

About (E)-3-[4-chloro-3-(2-ethyl-6,7,8,9-tetrahydro-4H-quinolizin-1-yl)-2-methylphenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoic acid;2-methylpentane;N-propylpropan-1-amine

(E)-3-[4-chloro-3-(2-ethyl-6,7,8,9-tetrahydro-4H-quinolizin-1-yl)-2-methylphenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoic acid;2-methylpentane;N-propylpropan-1-amine (PubChem CID 171788705) has the molecular formula C48H68ClFN2O3 and a molecular weight of 775.53 g/mol. Its IUPAC name is (E)-3-[4-chloro-3-(2-ethyl-6,7,8,9-tetrahydro-4H-quinolizin-1-yl)-2-methylphenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoic acid;2-methylpentane;N-propylpropan-1-amine.

Molecular Properties

Compound Name(E)-3-[4-chloro-3-(2-ethyl-6,7,8,9-tetrahydro-4H-quinolizin-1-yl)-2-methylphenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoic acid;2-methylpentane;N-propylpropan-1-amine
PubChem CID171788705
Molecular FormulaC48H68ClFN2O3
Molecular Weight775.53 g/mol
Exact Mass774.49
IUPAC Name(E)-3-[4-chloro-3-(2-ethyl-6,7,8,9-tetrahydro-4H-quinolizin-1-yl)-2-methylphenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoic acid;2-methylpentane;N-propylpropan-1-amine
SMILESCCC1=CCN2CCCCC2=C1c1c(Cl)ccc(/C(CCCOc2cccc3cc(F)ccc23)=C(\CC)C(=O)O)c1C.CCCC(C)C.CCCNCCC
InChIInChI=1S/C36H39ClFNO3.C6H15N.C6H14/c1-4-24-18-20-39-19-7-6-12-32(39)35(24)34-23(3)28(16-17-31(34)37)30(27(5-2)36(40)41)11-9-21-42-33-13-8-10-25-22-26(38)14-15-29(25)33;1-3-5-7-6-4-2;1-4-5-6(2)3/h8,10,13-18,22H,4-7,9,11-12,19-21H2,1-3H3,(H,40,41);7H,3-6H2,1-2H3;6H,4-5H2,1-3H3/b30-27+;;
InChIKeyHSAWWHFIFNOHHO-VDOSEGRPSA-N
XLogP13.43
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.53
LogP ≤ 513.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-chloro-3-(2-ethyl-6,7,8,9-tetrahydro-4H-quinolizin-1-yl)-2-methylphenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoic acid;2-methylpentane;N-propylpropan-1-amine with MolForge

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Related Compounds

tert-butyl (E)-3-[4-chloro-2-methyl-3-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)phenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoate
CID 171788576
butyl (E)-3-[4-chloro-2-methyl-3-(1,4,6-trimethyl-2H-pyridin-5-yl)phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-enoate
CID 174289789
tert-butyl (E)-3-[4-chloro-2-methyl-3-[(3Z,5E)-4,6,7-trimethylnona-3,5-dien-5-yl]phenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoate;ethane;1-methoxypropane;3-methylhexane;propylcyclopropane;N-propylpropan-1-amine
CID 171788580
(E)-4-[4-chloro-3-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]-2-methylphenyl]-3-ethyl-7-(6-fluoronaphthalen-1-yl)oxy-1-[(2-methylpropan-2-yl)oxy]hept-3-en-2-one
CID 171789114
6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-methyl-7-[(E)-4-methylhex-3-en-3-yl]indole-2-carboxylic acid
CID 171788604
ethyl 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-7-phenyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate
CID 142591834
CID 171788635
CID 171788635
methoxymethyl (E)-3-[4-chloro-2-methyl-3-(1,4,6-trimethyl-2H-pyridin-5-yl)phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-enoate;1-methoxy-3-methylpentane;3-methylhexane;2-[[1-methylidene-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-4-yl]oxy]-N,N-dipropylacetamide;propanal
CID 171792907
19-chloro-7-[2-(3,3-difluoroazetidin-1-yl)ethyl]-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
CID 142591849
19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-7-(2-morpholin-4-ylethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
CID 142591896
ethyl 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate
CID 142591087
19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,8-trimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
CID 142591246

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-chloro-3-(2-ethyl-6,7,8,9-tetrahydro-4H-quinolizin-1-yl)-2-methylphenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoic acid;2-methylpentane;N-propylpropan-1-amine?
The IUPAC name of (E)-3-[4-chloro-3-(2-ethyl-6,7,8,9-tetrahydro-4H-quinolizin-1-yl)-2-methylphenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoic acid;2-methylpentane;N-propylpropan-1-amine (CID 171788705) is (E)-3-[4-chloro-3-(2-ethyl-6,7,8,9-tetrahydro-4H-quinolizin-1-yl)-2-methylphenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoic acid;2-methylpentane;N-propylpropan-1-amine.
What is the SMILES notation for (E)-3-[4-chloro-3-(2-ethyl-6,7,8,9-tetrahydro-4H-quinolizin-1-yl)-2-methylphenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoic acid;2-methylpentane;N-propylpropan-1-amine?
The canonical SMILES for (E)-3-[4-chloro-3-(2-ethyl-6,7,8,9-tetrahydro-4H-quinolizin-1-yl)-2-methylphenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoic acid;2-methylpentane;N-propylpropan-1-amine is CCC1=CCN2CCCCC2=C1c1c(Cl)ccc(/C(CCCOc2cccc3cc(F)ccc23)=C(\CC)C(=O)O)c1C.CCCC(C)C.CCCNCCC.
What is the InChIKey of (E)-3-[4-chloro-3-(2-ethyl-6,7,8,9-tetrahydro-4H-quinolizin-1-yl)-2-methylphenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoic acid;2-methylpentane;N-propylpropan-1-amine?
The InChIKey is HSAWWHFIFNOHHO-VDOSEGRPSA-N. The full InChI is InChI=1S/C36H39ClFNO3.C6H15N.C6H14/c1-4-24-18-20-39-19-7-6-12-32(39)35(24)34-23(3)28(16-17-31(34)37)30(27(5-2)36(40)41)11-9-21-42-33-13-8-10-25-22-26(38)14-15-29(25)33;1-3-5-7-6-4-2;1-4-5-6(2)3/h8,10,13-18,22H,4-7,9,11-12,19-21H2,1-3H3,(H,40,41);7H,3-6H2,1-2H3;6H,4-5H2,1-3H3/b30-27+;;.
What are the key properties of (E)-3-[4-chloro-3-(2-ethyl-6,7,8,9-tetrahydro-4H-quinolizin-1-yl)-2-methylphenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoic acid;2-methylpentane;N-propylpropan-1-amine?
(E)-3-[4-chloro-3-(2-ethyl-6,7,8,9-tetrahydro-4H-quinolizin-1-yl)-2-methylphenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoic acid;2-methylpentane;N-propylpropan-1-amine has a molecular weight of 775.53 g/mol, XLogP of 13.43, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-chloro-3-(2-ethyl-6,7,8,9-tetrahydro-4H-quinolizin-1-yl)-2-methylphenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoic acid;2-methylpentane;N-propylpropan-1-amine is sourced from PubChem (CID 171788705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).