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

C22H12Cl2O4 — CID 2033076

IUPAC[3-(4-chlorophenyl)-4-oxochromen-7-yl] 2-chlorobenzoate
SMILESO=C(Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1)c1ccccc1Cl
InChIInChI=1S/C22H12Cl2O4/c23-14-7-5-13(6-8-14)18-12-27-20-11-15(9-10-17(20)21(18)25)28-22(26)16-3-1-2-4-19(16)24/h1-12H
InChIKeyPIDULLVMYDZSBH-UHFFFAOYSA-N
MW411.24 g/mol
LogP5.99
Rot. Bonds3

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

[3-(4-chlorophenyl)-4-oxochromen-7-yl] 2-chlorobenzoate (PubChem CID 2033076) has the molecular formula C22H12Cl2O4 and a molecular weight of 411.24 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-4-oxochromen-7-yl] 2-chlorobenzoate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-4-oxochromen-7-yl] 2-chlorobenzoate
PubChem CID2033076
Molecular FormulaC22H12Cl2O4
Molecular Weight411.24 g/mol
Exact Mass410.01
IUPAC Name[3-(4-chlorophenyl)-4-oxochromen-7-yl] 2-chlorobenzoate
SMILESO=C(Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1)c1ccccc1Cl
InChIInChI=1S/C22H12Cl2O4/c23-14-7-5-13(6-8-14)18-12-27-20-11-15(9-10-17(20)21(18)25)28-22(26)16-3-1-2-4-19(16)24/h1-12H
InChIKeyPIDULLVMYDZSBH-UHFFFAOYSA-N
XLogP5.99
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.24
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-bromobenzoate
CID 3982565
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-fluorobenzoate
CID 2017522
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-chlorobenzoate
CID 2014694
4-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxycarbonyl-N-hydroxybenzeneamine oxide
CID 163130752
(4-oxo-3-phenylchromen-7-yl) 2-(2-phenylethyl)benzoate
CID 23965174
(4-oxo-3-phenylchromen-7-yl) 2-oxochromene-3-carboxylate
CID 992388
(2R)-2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoic acid
CID 693182
2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoic acid
CID 2792629
(4-oxo-3-phenylchromen-7-yl) 3-methyl-2-nitrobenzoate
CID 8912910
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4622443
[3-(4-chlorophenyl)-4-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 92851479
(4-oxo-3-phenylchromen-7-yl) 2-chloro-2-phenylacetate
CID 110274410

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-4-oxochromen-7-yl] 2-chlorobenzoate?
The IUPAC name of [3-(4-chlorophenyl)-4-oxochromen-7-yl] 2-chlorobenzoate (CID 2033076) is [3-(4-chlorophenyl)-4-oxochromen-7-yl] 2-chlorobenzoate.
What is the SMILES notation for [3-(4-chlorophenyl)-4-oxochromen-7-yl] 2-chlorobenzoate?
The canonical SMILES for [3-(4-chlorophenyl)-4-oxochromen-7-yl] 2-chlorobenzoate is O=C(Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1)c1ccccc1Cl.
What is the InChIKey of [3-(4-chlorophenyl)-4-oxochromen-7-yl] 2-chlorobenzoate?
The InChIKey is PIDULLVMYDZSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl2O4/c23-14-7-5-13(6-8-14)18-12-27-20-11-15(9-10-17(20)21(18)25)28-22(26)16-3-1-2-4-19(16)24/h1-12H.
What are the key properties of [3-(4-chlorophenyl)-4-oxochromen-7-yl] 2-chlorobenzoate?
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 2-chlorobenzoate has a molecular weight of 411.24 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-4-oxochromen-7-yl] 2-chlorobenzoate is sourced from PubChem (CID 2033076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).