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

C25H20ClNO7 — CID 125122654

IUPAC2-[5-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-2-methoxyphenoxy]acetamide
SMILESCOc1ccc([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc1OCC(N)=O
InChIInChI=1S/C25H20ClNO7/c1-32-18-8-4-14(10-20(18)33-12-21(27)28)17-11-22(29)34-19-9-7-16(25(31)23(17)19)24(30)13-2-5-15(26)6-3-13/h2-10,17,31H,11-12H2,1H3,(H2,27,28)/t17-/m0/s1
InChIKeyNDYLZFUNCIXFBL-KRWDZBQOSA-N
MW481.89 g/mol
LogP3.59
Rot. Bonds7

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

2-[5-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-2-methoxyphenoxy]acetamide (PubChem CID 125122654) has the molecular formula C25H20ClNO7 and a molecular weight of 481.89 g/mol. Its IUPAC name is 2-[5-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-2-methoxyphenoxy]acetamide.

Molecular Properties

Compound Name2-[5-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-2-methoxyphenoxy]acetamide
PubChem CID125122654
Molecular FormulaC25H20ClNO7
Molecular Weight481.89 g/mol
Exact Mass481.09
IUPAC Name2-[5-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-2-methoxyphenoxy]acetamide
SMILESCOc1ccc([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc1OCC(N)=O
InChIInChI=1S/C25H20ClNO7/c1-32-18-8-4-14(10-20(18)33-12-21(27)28)17-11-22(29)34-19-9-7-16(25(31)23(17)19)24(30)13-2-5-15(26)6-3-13/h2-10,17,31H,11-12H2,1H3,(H2,27,28)/t17-/m0/s1
InChIKeyNDYLZFUNCIXFBL-KRWDZBQOSA-N
XLogP3.59
TPSA125.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.89
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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-(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
2-[5-[(9R)-3,7-dioxo-2-propan-2-ylidene-8,9-dihydrofuro[2,3-f]chromen-9-yl]-2-methoxyphenoxy]acetamide
CID 99996864
(4R)-6-(4-chlorobenzoyl)-5-hydroxy-4-pyridin-3-yl-3,4-dihydrochromen-2-one
CID 125124023
6-acetyl-5-hydroxy-4-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-3,4-dihydrochromen-2-one
CID 91638420
(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
3-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-1-methylquinolin-2-one
CID 125122090
[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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-2-methoxyphenoxy]acetamide?
The IUPAC name of 2-[5-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-2-methoxyphenoxy]acetamide (CID 125122654) is 2-[5-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-2-methoxyphenoxy]acetamide.
What is the SMILES notation for 2-[5-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-2-methoxyphenoxy]acetamide?
The canonical SMILES for 2-[5-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-2-methoxyphenoxy]acetamide is COc1ccc([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc1OCC(N)=O.
What is the InChIKey of 2-[5-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-2-methoxyphenoxy]acetamide?
The InChIKey is NDYLZFUNCIXFBL-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H20ClNO7/c1-32-18-8-4-14(10-20(18)33-12-21(27)28)17-11-22(29)34-19-9-7-16(25(31)23(17)19)24(30)13-2-5-15(26)6-3-13/h2-10,17,31H,11-12H2,1H3,(H2,27,28)/t17-/m0/s1.
What are the key properties of 2-[5-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-2-methoxyphenoxy]acetamide?
2-[5-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-2-methoxyphenoxy]acetamide has a molecular weight of 481.89 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 125122654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).