3-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-1-methylquinolin-2-one

C26H18ClNO5 — CID 125122090

IUPAC3-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-1-methylquinolin-2-one
SMILESCn1c(=O)c([C@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc2ccccc21
InChIInChI=1S/C26H18ClNO5/c1-28-20-5-3-2-4-15(20)12-19(26(28)32)18-13-22(29)33-21-11-10-17(25(31)23(18)21)24(30)14-6-8-16(27)9-7-14/h2-12,18,31H,13H2,1H3/t18-/m1/s1
InChIKeyDBBPEIJOTGLBGP-GOSISDBHSA-N
MW459.89 g/mol
LogP4.57
Rot. Bonds3

About 3-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-1-methylquinolin-2-one

3-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-1-methylquinolin-2-one (PubChem CID 125122090) has the molecular formula C26H18ClNO5 and a molecular weight of 459.89 g/mol. Its IUPAC name is 3-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-1-methylquinolin-2-one.

Molecular Properties

Compound Name3-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-1-methylquinolin-2-one
PubChem CID125122090
Molecular FormulaC26H18ClNO5
Molecular Weight459.89 g/mol
Exact Mass459.09
IUPAC Name3-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-1-methylquinolin-2-one
SMILESCn1c(=O)c([C@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc2ccccc21
InChIInChI=1S/C26H18ClNO5/c1-28-20-5-3-2-4-15(20)12-19(26(28)32)18-13-22(29)33-21-11-10-17(25(31)23(18)21)24(30)14-6-8-16(27)9-7-14/h2-12,18,31H,13H2,1H3/t18-/m1/s1
InChIKeyDBBPEIJOTGLBGP-GOSISDBHSA-N
XLogP4.57
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.89
LogP ≤ 54.57
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

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
(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-(4-methylsulfanylphenyl)-3,4-dihydrochromen-2-one
CID 125122081
(4S)-6-(4-chlorobenzoyl)-4-(3,4-dimethoxyphenyl)-5-hydroxy-3,4-dihydrochromen-2-one
CID 125122556
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-pyridin-3-yl-3,4-dihydrochromen-2-one
CID 125124023
(4S)-7-methyl-4-(1-methyl-2-oxoquinolin-3-yl)-4,6-dihydro-3H-pyrano[3,2-c]pyridine-2,5-dione
CID 97045869
(4S)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-4-(1-methyl-2-oxoquinolin-3-yl)-3,4-dihydropyrano[3,2-c]pyridine-2,5-dione
CID 99998799
(4R)-6-benzoyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-3,4-dihydrochromen-2-one
CID 124880025
methyl 2-[2-[(4S)-6-benzoyl-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]phenoxy]acetate
CID 124879200
(10R)-5-hydroxy-10-(1-methyl-2-oxoquinolin-3-yl)-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97424971
2-[5-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-2-methoxyphenoxy]acetamide
CID 125122654

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-1-methylquinolin-2-one?
The IUPAC name of 3-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-1-methylquinolin-2-one (CID 125122090) is 3-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-1-methylquinolin-2-one.
What is the SMILES notation for 3-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-1-methylquinolin-2-one?
The canonical SMILES for 3-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-1-methylquinolin-2-one is Cn1c(=O)c([C@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc2ccccc21.
What is the InChIKey of 3-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-1-methylquinolin-2-one?
The InChIKey is DBBPEIJOTGLBGP-GOSISDBHSA-N. The full InChI is InChI=1S/C26H18ClNO5/c1-28-20-5-3-2-4-15(20)12-19(26(28)32)18-13-22(29)33-21-11-10-17(25(31)23(18)21)24(30)14-6-8-16(27)9-7-14/h2-12,18,31H,13H2,1H3/t18-/m1/s1.
What are the key properties of 3-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-1-methylquinolin-2-one?
3-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-1-methylquinolin-2-one has a molecular weight of 459.89 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-1-methylquinolin-2-one is sourced from PubChem (CID 125122090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).