7-(4-methylphenyl)chromen-2-one

C16H12O2 — CID 50994676

IUPAC7-(4-methylphenyl)chromen-2-one
SMILESCc1ccc(-c2ccc3ccc(=O)oc3c2)cc1
InChIInChI=1S/C16H12O2/c1-11-2-4-12(5-3-11)14-7-6-13-8-9-16(17)18-15(13)10-14/h2-10H,1H3
InChIKeyAVUAOJAKVVOMPT-UHFFFAOYSA-N
MW236.27 g/mol
LogP3.77
Rot. Bonds1

About 7-(4-methylphenyl)chromen-2-one

7-(4-methylphenyl)chromen-2-one (PubChem CID 50994676) has the molecular formula C16H12O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 7-(4-methylphenyl)chromen-2-one.

Molecular Properties

Compound Name7-(4-methylphenyl)chromen-2-one
PubChem CID50994676
Molecular FormulaC16H12O2
Molecular Weight236.27 g/mol
Exact Mass236.08
IUPAC Name7-(4-methylphenyl)chromen-2-one
SMILESCc1ccc(-c2ccc3ccc(=O)oc3c2)cc1
InChIInChI=1S/C16H12O2/c1-11-2-4-12(5-3-11)14-7-6-13-8-9-16(17)18-15(13)10-14/h2-10H,1H3
InChIKeyAVUAOJAKVVOMPT-UHFFFAOYSA-N
XLogP3.77
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6,7-bis(4-methylphenyl)chromen-2-one
CID 58882740
4-methyl-7-(4-methylphenyl)chromen-2-one
CID 131978430
7-(bromomethyl)chromen-2-one;7-methylchromen-2-one
CID 160730215
7-aminochromen-2-one;ethane
CID 166456004
7-(2H-triazol-4-yl)chromen-2-one
CID 23335872
6-methylchromen-2-one;sulfuryl dichloride
CID 174587429
(4-methylphenyl) 2-(2-oxochromen-7-yl)propanoate
CID 22112647
7-sulfanylchromen-2-one;hydrobromide
CID 173228168
ethyl 7-(4-methylphenyl)-2-oxochromene-3-carboxylate
CID 50994673
acetic acid;7-hydroxychromen-2-one
CID 88810969
3-methyl-5-(4-methylphenyl)-1,3-benzoxazol-2-one
CID 134527822
6,7-dimethoxychromen-2-one
CID 159563577

Frequently Asked Questions

What is the IUPAC name of 7-(4-methylphenyl)chromen-2-one?
The IUPAC name of 7-(4-methylphenyl)chromen-2-one (CID 50994676) is 7-(4-methylphenyl)chromen-2-one.
What is the SMILES notation for 7-(4-methylphenyl)chromen-2-one?
The canonical SMILES for 7-(4-methylphenyl)chromen-2-one is Cc1ccc(-c2ccc3ccc(=O)oc3c2)cc1.
What is the InChIKey of 7-(4-methylphenyl)chromen-2-one?
The InChIKey is AVUAOJAKVVOMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O2/c1-11-2-4-12(5-3-11)14-7-6-13-8-9-16(17)18-15(13)10-14/h2-10H,1H3.
What are the key properties of 7-(4-methylphenyl)chromen-2-one?
7-(4-methylphenyl)chromen-2-one has a molecular weight of 236.27 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylphenyl)chromen-2-one is sourced from PubChem (CID 50994676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).