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

C30H30ClNO4 — CID 18721837

IUPAC3-(3-chloro-4-methylphenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one
SMILESCc1ccc(-c2c(Cc3ccc(OCCN4CCCCC4)cc3)c3ccc(O)cc3oc2=O)cc1Cl
InChIInChI=1S/C30H30ClNO4/c1-20-5-8-22(18-27(20)31)29-26(25-12-9-23(33)19-28(25)36-30(29)34)17-21-6-10-24(11-7-21)35-16-15-32-13-3-2-4-14-32/h5-12,18-19,33H,2-4,13-17H2,1H3
InChIKeyRRRZNRVEYAROEB-UHFFFAOYSA-N
MW504.03 g/mol
LogP6.58
Rot. Bonds7

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

3-(3-chloro-4-methylphenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one (PubChem CID 18721837) has the molecular formula C30H30ClNO4 and a molecular weight of 504.03 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one
PubChem CID18721837
Molecular FormulaC30H30ClNO4
Molecular Weight504.03 g/mol
Exact Mass503.19
IUPAC Name3-(3-chloro-4-methylphenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one
SMILESCc1ccc(-c2c(Cc3ccc(OCCN4CCCCC4)cc3)c3ccc(O)cc3oc2=O)cc1Cl
InChIInChI=1S/C30H30ClNO4/c1-20-5-8-22(18-27(20)31)29-26(25-12-9-23(33)19-28(25)36-30(29)34)17-21-6-10-24(11-7-21)35-16-15-32-13-3-2-4-14-32/h5-12,18-19,33H,2-4,13-17H2,1H3
InChIKeyRRRZNRVEYAROEB-UHFFFAOYSA-N
XLogP6.58
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.03
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-7-hydroxy-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]chromen-2-one;hydrochloride
CID 22994356
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
4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-7-hydroxy-3-[4-methyl-2-(trifluoromethyl)phenyl]chromen-2-one
CID 58882023
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
7-hydroxy-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-phenylchromen-2-one
CID 10182867
3-(4-chlorophenyl)-7-hydroxy-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chromen-2-one
CID 10204938
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-methoxy-3-phenyl-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one
CID 15547179
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-(3-piperidin-1-ylpropoxy)phenyl]chromen-2-one
CID 10184881
7-hydroxy-3-methyl-4-[[4-(piperidin-1-ylmethoxy)phenyl]methyl]chromen-2-one
CID 18721849
6-(3-hydroxy-4-methylphenyl)-5-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]naphthalen-2-ol
CID 18182697

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one (CID 18721837) is 3-(3-chloro-4-methylphenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one is Cc1ccc(-c2c(Cc3ccc(OCCN4CCCCC4)cc3)c3ccc(O)cc3oc2=O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one?
The InChIKey is RRRZNRVEYAROEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClNO4/c1-20-5-8-22(18-27(20)31)29-26(25-12-9-23(33)19-28(25)36-30(29)34)17-21-6-10-24(11-7-21)35-16-15-32-13-3-2-4-14-32/h5-12,18-19,33H,2-4,13-17H2,1H3.
What are the key properties of 3-(3-chloro-4-methylphenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one?
3-(3-chloro-4-methylphenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one has a molecular weight of 504.03 g/mol, XLogP of 6.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one is sourced from PubChem (CID 18721837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).