4-(2-oxochromen-3-yl)benzoate

C16H9O4- — CID 4249737

IUPAC4-(2-oxochromen-3-yl)benzoate
SMILESO=C([O-])c1ccc(-c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C16H10O4/c17-15(18)11-7-5-10(6-8-11)13-9-12-3-1-2-4-14(12)20-16(13)19/h1-9H,(H,17,18)/p-1
InChIKeyMBBOXTWFFMVNRN-UHFFFAOYSA-M
MW265.24 g/mol
LogP1.82
Rot. Bonds2

About 4-(2-oxochromen-3-yl)benzoate

4-(2-oxochromen-3-yl)benzoate (PubChem CID 4249737) has the molecular formula C16H9O4- and a molecular weight of 265.24 g/mol. Its IUPAC name is 4-(2-oxochromen-3-yl)benzoate.

Molecular Properties

Compound Name4-(2-oxochromen-3-yl)benzoate
PubChem CID4249737
Molecular FormulaC16H9O4-
Molecular Weight265.24 g/mol
Exact Mass265.05
IUPAC Name4-(2-oxochromen-3-yl)benzoate
SMILESO=C([O-])c1ccc(-c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C16H10O4/c17-15(18)11-7-5-10(6-8-11)13-9-12-3-1-2-4-14(12)20-16(13)19/h1-9H,(H,17,18)/p-1
InChIKeyMBBOXTWFFMVNRN-UHFFFAOYSA-M
XLogP1.82
TPSA70.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-phenylchromen-2-one;hydrochloride
CID 141206894
[4-(2-oxochromen-3-yl)phenyl]arsonic acid
CID 154199861
4-(2-oxochromen-3-yl)-N-(2,4,5-trichlorophenyl)benzamide
CID 4695361
4-(2-oxochromen-3-yl)-N-(2,4,6-trimethylphenyl)benzamide
CID 3893067
methyl 4-[[4-(2-oxochromen-3-yl)phenyl]iminomethyl]benzoate
CID 3098637
N-(2-chloro-4-iodophenyl)-4-(2-oxochromen-3-yl)benzamide
CID 3978077
N-(2-methoxyphenyl)-4-(2-oxochromen-3-yl)benzamide
CID 2958481
4-(2-oxochromen-3-yl)-N-[2-(trifluoromethyl)phenyl]benzamide
CID 4243574
4-(2-oxochromen-3-yl)-N-(1,3-thiazol-2-yl)benzamide
CID 942201
N-(9,10-dioxoanthracen-1-yl)-4-(2-oxochromen-3-yl)benzamide
CID 3707397
3-chloro-N-[4-[[4-(2-oxochromen-3-yl)benzoyl]amino]phenyl]benzamide
CID 3322024
4-hydroxy-3-[[4-(2-oxochromen-3-yl)phenyl]iminomethyl]chromen-2-one
CID 135638599

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxochromen-3-yl)benzoate?
The IUPAC name of 4-(2-oxochromen-3-yl)benzoate (CID 4249737) is 4-(2-oxochromen-3-yl)benzoate.
What is the SMILES notation for 4-(2-oxochromen-3-yl)benzoate?
The canonical SMILES for 4-(2-oxochromen-3-yl)benzoate is O=C([O-])c1ccc(-c2cc3ccccc3oc2=O)cc1.
What is the InChIKey of 4-(2-oxochromen-3-yl)benzoate?
The InChIKey is MBBOXTWFFMVNRN-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H10O4/c17-15(18)11-7-5-10(6-8-11)13-9-12-3-1-2-4-14(12)20-16(13)19/h1-9H,(H,17,18)/p-1.
What are the key properties of 4-(2-oxochromen-3-yl)benzoate?
4-(2-oxochromen-3-yl)benzoate has a molecular weight of 265.24 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxochromen-3-yl)benzoate is sourced from PubChem (CID 4249737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).