(4S)-6-(4-chlorobenzoyl)-4-(3,4-dimethoxyphenyl)-5-hydroxy-3,4-dihydrochromen-2-one

C24H19ClO6 — CID 125122556

IUPAC(4S)-6-(4-chlorobenzoyl)-4-(3,4-dimethoxyphenyl)-5-hydroxy-3,4-dihydrochromen-2-one
SMILESCOc1ccc([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc1OC
InChIInChI=1S/C24H19ClO6/c1-29-18-9-5-14(11-20(18)30-2)17-12-21(26)31-19-10-8-16(24(28)22(17)19)23(27)13-3-6-15(25)7-4-13/h3-11,17,28H,12H2,1-2H3/t17-/m0/s1
InChIKeyLNHODENFHOZPOJ-KRWDZBQOSA-N
MW438.86 g/mol
LogP4.73
Rot. Bonds5

About (4S)-6-(4-chlorobenzoyl)-4-(3,4-dimethoxyphenyl)-5-hydroxy-3,4-dihydrochromen-2-one

(4S)-6-(4-chlorobenzoyl)-4-(3,4-dimethoxyphenyl)-5-hydroxy-3,4-dihydrochromen-2-one (PubChem CID 125122556) has the molecular formula C24H19ClO6 and a molecular weight of 438.86 g/mol. Its IUPAC name is (4S)-6-(4-chlorobenzoyl)-4-(3,4-dimethoxyphenyl)-5-hydroxy-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name(4S)-6-(4-chlorobenzoyl)-4-(3,4-dimethoxyphenyl)-5-hydroxy-3,4-dihydrochromen-2-one
PubChem CID125122556
Molecular FormulaC24H19ClO6
Molecular Weight438.86 g/mol
Exact Mass438.09
IUPAC Name(4S)-6-(4-chlorobenzoyl)-4-(3,4-dimethoxyphenyl)-5-hydroxy-3,4-dihydrochromen-2-one
SMILESCOc1ccc([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc1OC
InChIInChI=1S/C24H19ClO6/c1-29-18-9-5-14(11-20(18)30-2)17-12-21(26)31-19-10-8-16(24(28)22(17)19)23(27)13-3-6-15(25)7-4-13/h3-11,17,28H,12H2,1-2H3/t17-/m0/s1
InChIKeyLNHODENFHOZPOJ-KRWDZBQOSA-N
XLogP4.73
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.86
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-2-methoxyphenoxy]acetamide
CID 125122654
methyl 4-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]benzoate
CID 125122172
(4R)-6-(4-chlorobenzoyl)-5-hydroxy-4-(4-methylsulfanylphenyl)-3,4-dihydrochromen-2-one
CID 125122081
(4S)-6-(4-chlorobenzoyl)-5-hydroxy-4-(3,4,5-trifluorophenyl)-3,4-dihydrochromen-2-one
CID 126418948
(4R)-6-(4-chlorobenzoyl)-5-hydroxy-4-pyridin-3-yl-3,4-dihydrochromen-2-one
CID 125124023
(4R)-6-benzoyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-3,4-dihydrochromen-2-one
CID 124880025
3-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-1-methylquinolin-2-one
CID 125122090
6-acetyl-5-hydroxy-4-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-3,4-dihydrochromen-2-one
CID 91638420
[5-(5,7-dimethoxy-2-oxo-3,4-dihydrochromen-4-yl)-2-methoxyphenyl] acetate
CID 11530842
10-[6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
CID 122170190
6-acetyl-4-(2,4-dimethoxyphenyl)-5-hydroxy-3,4-dihydrochromen-2-one
CID 91636673
(4R)-6-acetyl-5-hydroxy-4-phenyl-3,4-dihydrochromen-2-one
CID 99991049

Frequently Asked Questions

What is the IUPAC name of (4S)-6-(4-chlorobenzoyl)-4-(3,4-dimethoxyphenyl)-5-hydroxy-3,4-dihydrochromen-2-one?
The IUPAC name of (4S)-6-(4-chlorobenzoyl)-4-(3,4-dimethoxyphenyl)-5-hydroxy-3,4-dihydrochromen-2-one (CID 125122556) is (4S)-6-(4-chlorobenzoyl)-4-(3,4-dimethoxyphenyl)-5-hydroxy-3,4-dihydrochromen-2-one.
What is the SMILES notation for (4S)-6-(4-chlorobenzoyl)-4-(3,4-dimethoxyphenyl)-5-hydroxy-3,4-dihydrochromen-2-one?
The canonical SMILES for (4S)-6-(4-chlorobenzoyl)-4-(3,4-dimethoxyphenyl)-5-hydroxy-3,4-dihydrochromen-2-one is COc1ccc([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc1OC.
What is the InChIKey of (4S)-6-(4-chlorobenzoyl)-4-(3,4-dimethoxyphenyl)-5-hydroxy-3,4-dihydrochromen-2-one?
The InChIKey is LNHODENFHOZPOJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H19ClO6/c1-29-18-9-5-14(11-20(18)30-2)17-12-21(26)31-19-10-8-16(24(28)22(17)19)23(27)13-3-6-15(25)7-4-13/h3-11,17,28H,12H2,1-2H3/t17-/m0/s1.
What are the key properties of (4S)-6-(4-chlorobenzoyl)-4-(3,4-dimethoxyphenyl)-5-hydroxy-3,4-dihydrochromen-2-one?
(4S)-6-(4-chlorobenzoyl)-4-(3,4-dimethoxyphenyl)-5-hydroxy-3,4-dihydrochromen-2-one has a molecular weight of 438.86 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-(4-chlorobenzoyl)-4-(3,4-dimethoxyphenyl)-5-hydroxy-3,4-dihydrochromen-2-one is sourced from PubChem (CID 125122556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).