(6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 3-methoxybenzoate

C23H14Cl2O5 — CID 21001633

IUPAC(6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2c(-c3ccccc3)oc3c(Cl)cc(Cl)cc3c2=O)c1
InChIInChI=1S/C23H14Cl2O5/c1-28-16-9-5-8-14(10-16)23(27)30-22-19(26)17-11-15(24)12-18(25)21(17)29-20(22)13-6-3-2-4-7-13/h2-12H,1H3
InChIKeyPXGWUUKFJFCMLP-UHFFFAOYSA-N
MW441.27 g/mol
LogP5.99
Rot. Bonds4

About (6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 3-methoxybenzoate

(6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 3-methoxybenzoate (PubChem CID 21001633) has the molecular formula C23H14Cl2O5 and a molecular weight of 441.27 g/mol. Its IUPAC name is (6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 3-methoxybenzoate.

Molecular Properties

Compound Name(6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 3-methoxybenzoate
PubChem CID21001633
Molecular FormulaC23H14Cl2O5
Molecular Weight441.27 g/mol
Exact Mass440.02
IUPAC Name(6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2c(-c3ccccc3)oc3c(Cl)cc(Cl)cc3c2=O)c1
InChIInChI=1S/C23H14Cl2O5/c1-28-16-9-5-8-14(10-16)23(27)30-22-19(26)17-11-15(24)12-18(25)21(17)29-20(22)13-6-3-2-4-7-13/h2-12H,1H3
InChIKeyPXGWUUKFJFCMLP-UHFFFAOYSA-N
XLogP5.99
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.27
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[2-(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxyacetyl]amino]benzoate
CID 21001683
(6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 2-oxochromene-3-carboxylate
CID 21001638
(2R)-2-(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxypropanoic acid
CID 7747832
[6-chloro-2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl] benzoate
CID 21001587
ethyl 4-[(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]benzoate
CID 21001647
ethyl 5-(3-methoxybenzoyl)oxy-2-phenylbenzo[g][1]benzofuran-3-carboxylate
CID 4677422
6,8-dichloro-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-(4-methylphenyl)chromen-4-one
CID 21001729
N-(2-chlorophenyl)-2-(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxyacetamide
CID 21001674
6,8-dichloro-3-[(3-methylphenyl)methoxy]-2-phenylchromen-4-one
CID 7747823
[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate
CID 7742740
(6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoate
CID 21001629
(3-methoxyphenyl)-(2-phenyl-1-benzofuran-3-yl)methanone
CID 21435338

Frequently Asked Questions

What is the IUPAC name of (6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 3-methoxybenzoate?
The IUPAC name of (6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 3-methoxybenzoate (CID 21001633) is (6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 3-methoxybenzoate.
What is the SMILES notation for (6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 3-methoxybenzoate?
The canonical SMILES for (6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 3-methoxybenzoate is COc1cccc(C(=O)Oc2c(-c3ccccc3)oc3c(Cl)cc(Cl)cc3c2=O)c1.
What is the InChIKey of (6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 3-methoxybenzoate?
The InChIKey is PXGWUUKFJFCMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2O5/c1-28-16-9-5-8-14(10-16)23(27)30-22-19(26)17-11-15(24)12-18(25)21(17)29-20(22)13-6-3-2-4-7-13/h2-12H,1H3.
What are the key properties of (6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 3-methoxybenzoate?
(6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 3-methoxybenzoate has a molecular weight of 441.27 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 3-methoxybenzoate is sourced from PubChem (CID 21001633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).