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

C17H11ClO5 — CID 1383018

IUPAC2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxyacetic acid
SMILESO=C(O)COc1ccc2cc(-c3ccc(Cl)cc3)c(=O)oc2c1
InChIInChI=1S/C17H11ClO5/c18-12-4-1-10(2-5-12)14-7-11-3-6-13(22-9-16(19)20)8-15(11)23-17(14)21/h1-8H,9H2,(H,19,20)
InChIKeyVGGNXQBIPPKTJU-UHFFFAOYSA-N
MW330.72 g/mol
LogP3.58
Rot. Bonds4

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

2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxyacetic acid (PubChem CID 1383018) has the molecular formula C17H11ClO5 and a molecular weight of 330.72 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxyacetic acid
PubChem CID1383018
Molecular FormulaC17H11ClO5
Molecular Weight330.72 g/mol
Exact Mass330.03
IUPAC Name2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxyacetic acid
SMILESO=C(O)COc1ccc2cc(-c3ccc(Cl)cc3)c(=O)oc2c1
InChIInChI=1S/C17H11ClO5/c18-12-4-1-10(2-5-12)14-7-11-3-6-13(22-9-16(19)20)8-15(11)23-17(14)21/h1-8H,9H2,(H,19,20)
InChIKeyVGGNXQBIPPKTJU-UHFFFAOYSA-N
XLogP3.58
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.72
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-fluorophenyl)-2-oxochromen-7-yl]oxyacetic acid
CID 1382977
7-[(4-chlorophenyl)methoxy]-3-phenylchromen-2-one
CID 2062838
3-(4-chlorophenyl)-7-[(E)-3-phenylprop-2-enoxy]chromen-2-one
CID 2062762
2-[3-(4-fluorophenyl)-2-oxochromen-7-yl]oxyacetamide
CID 1253105
3-(4-chlorophenyl)-7-[(2-methylphenyl)methoxy]chromen-2-one
CID 2062764
ethyl (2S)-2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate
CID 1383024
[3-(4-chlorophenyl)-2-oxochromen-7-yl] furan-2-carboxylate
CID 1265125
[3-(4-chlorophenyl)-2-oxochromen-7-yl] 2-bromobenzoate
CID 44963584
2-[4-(5-chloro-2-methylphenyl)phenoxy]acetic acid
CID 82039313
3-(4-chlorophenyl)-7-methylchromen-2-one
CID 95049008
3-(4-butoxyphenyl)-7-(hydroxymethoxy)chromen-2-one
CID 126606414
7-[(3,4-dichlorophenyl)methoxy]-3-phenylchromen-2-one
CID 2062848

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxyacetic acid?
The IUPAC name of 2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxyacetic acid (CID 1383018) is 2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxyacetic acid.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxyacetic acid?
The canonical SMILES for 2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxyacetic acid is O=C(O)COc1ccc2cc(-c3ccc(Cl)cc3)c(=O)oc2c1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxyacetic acid?
The InChIKey is VGGNXQBIPPKTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClO5/c18-12-4-1-10(2-5-12)14-7-11-3-6-13(22-9-16(19)20)8-15(11)23-17(14)21/h1-8H,9H2,(H,19,20).
What are the key properties of 2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxyacetic acid?
2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxyacetic acid has a molecular weight of 330.72 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxyacetic acid is sourced from PubChem (CID 1383018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).