3-(2-chlorophenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one;3-(3-chlorophenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one;7-hydroxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one

C88H87Cl2N3O12 — CID 91504785

IUPAC3-(2-chlorophenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one;3-(3-chlorophenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one;7-hydroxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one
SMILESCc1ccc(-c2c(Cc3ccc(OCCN4CCCCC4)cc3)c3ccc(O)cc3oc2=O)cc1.O=c1oc2cc(O)ccc2c(Cc2ccc(OCCN3CCCCC3)cc2)c1-c1cccc(Cl)c1.O=c1oc2cc(O)ccc2c(Cc2ccc(OCCN3CCCCC3)cc2)c1-c1ccccc1Cl
InChIInChI=1S/C30H31NO4.2C29H28ClNO4/c1-21-5-9-23(10-6-21)29-27(26-14-11-24(32)20-28(26)35-30(29)33)19-22-7-12-25(13-8-22)34-18-17-31-15-3-2-4-16-31;30-26-7-3-2-6-24(26)28-25(23-13-10-21(32)19-27(23)35-29(28)33)18-20-8-11-22(12-9-20)34-17-16-31-14-4-1-5-15-31;30-22-6-4-5-21(18-22)28-26(25-12-9-23(32)19-27(25)35-29(28)33)17-20-7-10-24(11-8-20)34-16-15-31-13-2-1-3-14-31/h5-14,20,32H,2-4,15-19H2,1H3;2-3,6-13,19,32H,1,4-5,14-18H2;4-12,18-19,32H,1-3,13-17H2
InChIKeyMTNDXQXGEDPDLA-UHFFFAOYSA-N
MW1449.58 g/mol
LogP18.48
Rot. Bonds21

About 3-(2-chlorophenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one;3-(3-chlorophenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one;7-hydroxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one

3-(2-chlorophenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one;3-(3-chlorophenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one;7-hydroxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one (PubChem CID 91504785) has the molecular formula C88H87Cl2N3O12 and a molecular weight of 1449.58 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one;3-(3-chlorophenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one;7-hydroxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one;3-(3-chlorophenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one;7-hydroxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one
PubChem CID91504785
Molecular FormulaC88H87Cl2N3O12
Molecular Weight1449.58 g/mol
Exact Mass1447.57
IUPAC Name3-(2-chlorophenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one;3-(3-chlorophenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one;7-hydroxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one
SMILESCc1ccc(-c2c(Cc3ccc(OCCN4CCCCC4)cc3)c3ccc(O)cc3oc2=O)cc1.O=c1oc2cc(O)ccc2c(Cc2ccc(OCCN3CCCCC3)cc2)c1-c1cccc(Cl)c1.O=c1oc2cc(O)ccc2c(Cc2ccc(OCCN3CCCCC3)cc2)c1-c1ccccc1Cl
InChIInChI=1S/C30H31NO4.2C29H28ClNO4/c1-21-5-9-23(10-6-21)29-27(26-14-11-24(32)20-28(26)35-30(29)33)19-22-7-12-25(13-8-22)34-18-17-31-15-3-2-4-16-31;30-26-7-3-2-6-24(26)28-25(23-13-10-21(32)19-27(23)35-29(28)33)18-20-8-11-22(12-9-20)34-17-16-31-14-4-1-5-15-31;30-22-6-4-5-21(18-22)28-26(25-12-9-23(32)19-27(25)35-29(28)33)17-20-7-10-24(11-8-20)34-16-15-31-13-2-1-3-14-31/h5-14,20,32H,2-4,15-19H2,1H3;2-3,6-13,19,32H,1,4-5,14-18H2;4-12,18-19,32H,1-3,13-17H2
InChIKeyMTNDXQXGEDPDLA-UHFFFAOYSA-N
XLogP18.48
TPSA188.73 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001449.58
LogP ≤ 518.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3-(2-chlorophenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one;3-(3-chlorophenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one;7-hydroxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one with MolForge

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Related Compounds

3-(3-chloro-4-methylphenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one
CID 18721837
3-(4-chlorophenyl)-7-hydroxy-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]chromen-2-one;hydrochloride
CID 22994356
bis(4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-(2-chloro-4-methylphenyl)-7-hydroxychromen-2-one);4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-(2-chloro-5-methylphenyl)-7-hydroxychromen-2-one;4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-(2,6-dichloro-4-methylphenyl)-7-hydroxychromen-2-one;bis(4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-7-hydroxy-3-(4-methylphenyl)chromen-2-one);4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-7-hydroxy-3-[4-methyl-2-(trifluoromethyl)phenyl]chromen-2-one
CID 158107046
4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-7-hydroxy-3-[4-methyl-2-(trifluoromethyl)phenyl]chromen-2-one
CID 58882023
7-hydroxy-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-phenylchromen-2-one
CID 10182867
7-methoxy-3-phenyl-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one
CID 15547179
4-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-7-hydroxy-3-(4-methylphenyl)chromen-2-one;7-methylperoxysulfanyloxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one
CID 90981102
7-methylperoxysulfanyloxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one
CID 18721859
3-(4-chlorophenyl)-7-hydroxy-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chromen-2-one
CID 10204938
3-(4-chlorophenyl)-7-hydroxy-4-[4-(3-piperidin-1-ylpropoxy)phenyl]chromen-2-one
CID 10184881
4-(4-hydroxyphenyl)-3-phenyl-7-(2-piperidin-1-ylethoxy)chromen-2-one
CID 71818110
7-hydroxy-3-(4-methylphenyl)-4-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]chromen-2-one
CID 18721853

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one;3-(3-chlorophenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one;7-hydroxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one?
The IUPAC name of 3-(2-chlorophenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one;3-(3-chlorophenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one;7-hydroxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one (CID 91504785) is 3-(2-chlorophenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one;3-(3-chlorophenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one;7-hydroxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one.
What is the SMILES notation for 3-(2-chlorophenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one;3-(3-chlorophenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one;7-hydroxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one?
The canonical SMILES for 3-(2-chlorophenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one;3-(3-chlorophenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one;7-hydroxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one is Cc1ccc(-c2c(Cc3ccc(OCCN4CCCCC4)cc3)c3ccc(O)cc3oc2=O)cc1.O=c1oc2cc(O)ccc2c(Cc2ccc(OCCN3CCCCC3)cc2)c1-c1cccc(Cl)c1.O=c1oc2cc(O)ccc2c(Cc2ccc(OCCN3CCCCC3)cc2)c1-c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one;3-(3-chlorophenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one;7-hydroxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one?
The InChIKey is MTNDXQXGEDPDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO4.2C29H28ClNO4/c1-21-5-9-23(10-6-21)29-27(26-14-11-24(32)20-28(26)35-30(29)33)19-22-7-12-25(13-8-22)34-18-17-31-15-3-2-4-16-31;30-26-7-3-2-6-24(26)28-25(23-13-10-21(32)19-27(23)35-29(28)33)18-20-8-11-22(12-9-20)34-17-16-31-14-4-1-5-15-31;30-22-6-4-5-21(18-22)28-26(25-12-9-23(32)19-27(25)35-29(28)33)17-20-7-10-24(11-8-20)34-16-15-31-13-2-1-3-14-31/h5-14,20,32H,2-4,15-19H2,1H3;2-3,6-13,19,32H,1,4-5,14-18H2;4-12,18-19,32H,1-3,13-17H2.
What are the key properties of 3-(2-chlorophenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one;3-(3-chlorophenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one;7-hydroxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one?
3-(2-chlorophenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one;3-(3-chlorophenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one;7-hydroxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one has a molecular weight of 1449.58 g/mol, XLogP of 18.48, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one;3-(3-chlorophenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one;7-hydroxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one is sourced from PubChem (CID 91504785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).