[3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-chlorobenzoate

C23H15ClO5 — CID 44963598

IUPAC[3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-chlorobenzoate
SMILESCOc1ccc(-c2cc3ccc(OC(=O)c4ccccc4Cl)cc3oc2=O)cc1
InChIInChI=1S/C23H15ClO5/c1-27-16-9-6-14(7-10-16)19-12-15-8-11-17(13-21(15)29-23(19)26)28-22(25)18-4-2-3-5-20(18)24/h2-13H,1H3
InChIKeyBCYFYXRZIATCDF-UHFFFAOYSA-N
MW406.82 g/mol
LogP5.34
Rot. Bonds4

About [3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-chlorobenzoate

[3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-chlorobenzoate (PubChem CID 44963598) has the molecular formula C23H15ClO5 and a molecular weight of 406.82 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-chlorobenzoate.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-chlorobenzoate
PubChem CID44963598
Molecular FormulaC23H15ClO5
Molecular Weight406.82 g/mol
Exact Mass406.06
IUPAC Name[3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-chlorobenzoate
SMILESCOc1ccc(-c2cc3ccc(OC(=O)c4ccccc4Cl)cc3oc2=O)cc1
InChIInChI=1S/C23H15ClO5/c1-27-16-9-6-14(7-10-16)19-12-15-8-11-17(13-21(15)29-23(19)26)28-22(25)18-4-2-3-5-20(18)24/h2-13H,1H3
InChIKeyBCYFYXRZIATCDF-UHFFFAOYSA-N
XLogP5.34
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.82
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-chlorophenyl)-2-oxochromen-7-yl] 2-bromobenzoate
CID 44963584
(2-oxochromen-7-yl) 2-chlorobenzoate
CID 964640
[3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-methylprop-2-enoate
CID 58402382
[3-(4-chlorophenyl)-2-oxochromen-7-yl] furan-2-carboxylate
CID 1265125
7-methoxy-3-(4-methylphenyl)chromen-2-one
CID 73211962
3-(4-bromophenyl)-7-methoxychromen-2-one
CID 688900
[3-(4-methoxyphenyl)-2-oxochromen-7-yl] trifluoromethanesulfonate
CID 86657006
[3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] furan-2-carboxylate
CID 1383596
[3-(2,5-dimethoxyphenyl)-2-oxochromen-7-yl] 2,6-dimethoxybenzoate
CID 4838182
[4-(4-methoxyphenyl)-2-oxochromen-7-yl] 2,4-dichlorobenzoate
CID 2271814
3-(4-methoxyphenyl)-2-oxochromene-7-carbonitrile
CID 124928122
3-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one
CID 1424918

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-chlorobenzoate?
The IUPAC name of [3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-chlorobenzoate (CID 44963598) is [3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-chlorobenzoate.
What is the SMILES notation for [3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-chlorobenzoate?
The canonical SMILES for [3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-chlorobenzoate is COc1ccc(-c2cc3ccc(OC(=O)c4ccccc4Cl)cc3oc2=O)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-chlorobenzoate?
The InChIKey is BCYFYXRZIATCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClO5/c1-27-16-9-6-14(7-10-16)19-12-15-8-11-17(13-21(15)29-23(19)26)28-22(25)18-4-2-3-5-20(18)24/h2-13H,1H3.
What are the key properties of [3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-chlorobenzoate?
[3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-chlorobenzoate has a molecular weight of 406.82 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-chlorobenzoate is sourced from PubChem (CID 44963598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).