methyl 4-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]benzoate

C24H17ClO6 — CID 125122172

IUPACmethyl 4-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc1
InChIInChI=1S/C24H17ClO6/c1-30-24(29)15-4-2-13(3-5-15)18-12-20(26)31-19-11-10-17(23(28)21(18)19)22(27)14-6-8-16(25)9-7-14/h2-11,18,28H,12H2,1H3/t18-/m0/s1
InChIKeyFIPZHMYULRBOHA-SFHVURJKSA-N
MW436.85 g/mol
LogP4.50
Rot. Bonds4

About methyl 4-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]benzoate

methyl 4-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]benzoate (PubChem CID 125122172) has the molecular formula C24H17ClO6 and a molecular weight of 436.85 g/mol. Its IUPAC name is methyl 4-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]benzoate
PubChem CID125122172
Molecular FormulaC24H17ClO6
Molecular Weight436.85 g/mol
Exact Mass436.07
IUPAC Namemethyl 4-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc1
InChIInChI=1S/C24H17ClO6/c1-30-24(29)15-4-2-13(3-5-15)18-12-20(26)31-19-11-10-17(23(28)21(18)19)22(27)14-6-8-16(25)9-7-14/h2-11,18,28H,12H2,1H3/t18-/m0/s1
InChIKeyFIPZHMYULRBOHA-SFHVURJKSA-N
XLogP4.50
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.85
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]benzoate with MolForge

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Related Compounds

(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
(4S)-6-(4-chlorobenzoyl)-5-hydroxy-4-(3,4,5-trifluorophenyl)-3,4-dihydrochromen-2-one
CID 126418948
2-[5-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-2-methoxyphenoxy]acetamide
CID 125122654
(4R)-6-(4-chlorobenzoyl)-5-hydroxy-4-pyridin-3-yl-3,4-dihydrochromen-2-one
CID 125124023
3-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-1-methylquinolin-2-one
CID 125122090
(4R)-6-benzoyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-3,4-dihydrochromen-2-one
CID 124880025
(4R)-6-acetyl-5-hydroxy-4-phenyl-3,4-dihydrochromen-2-one
CID 99991049
methyl 2-[2-[(4S)-6-benzoyl-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]phenoxy]acetate
CID 124879200
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
methyl 4-[(2Z,9R)-3,7-dioxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoate
CID 125122894
methyl 4-[(10R)-5-hydroxy-2-(4-hydroxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]benzoate
CID 99989995

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]benzoate?
The IUPAC name of methyl 4-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]benzoate (CID 125122172) is methyl 4-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]benzoate.
What is the SMILES notation for methyl 4-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]benzoate?
The canonical SMILES for methyl 4-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]benzoate is COC(=O)c1ccc([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc1.
What is the InChIKey of methyl 4-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]benzoate?
The InChIKey is FIPZHMYULRBOHA-SFHVURJKSA-N. The full InChI is InChI=1S/C24H17ClO6/c1-30-24(29)15-4-2-13(3-5-15)18-12-20(26)31-19-11-10-17(23(28)21(18)19)22(27)14-6-8-16(25)9-7-14/h2-11,18,28H,12H2,1H3/t18-/m0/s1.
What are the key properties of methyl 4-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]benzoate?
methyl 4-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]benzoate has a molecular weight of 436.85 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]benzoate is sourced from PubChem (CID 125122172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).