(4-methylphenyl)-phenylmethanone;prop-2-enoic acid

C17H16O3 — CID 175172073

IUPAC(4-methylphenyl)-phenylmethanone;prop-2-enoic acid
SMILESC=CC(=O)O.Cc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C14H12O.C3H4O2/c1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12;1-2-3(4)5/h2-10H,1H3;2H,1H2,(H,4,5)
InChIKeyVLENTQRSFAIDBG-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.48
Rot. Bonds3

About (4-methylphenyl)-phenylmethanone;prop-2-enoic acid

(4-methylphenyl)-phenylmethanone;prop-2-enoic acid (PubChem CID 175172073) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is (4-methylphenyl)-phenylmethanone;prop-2-enoic acid.

Molecular Properties

Compound Name(4-methylphenyl)-phenylmethanone;prop-2-enoic acid
PubChem CID175172073
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name(4-methylphenyl)-phenylmethanone;prop-2-enoic acid
SMILESC=CC(=O)O.Cc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C14H12O.C3H4O2/c1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12;1-2-3(4)5/h2-10H,1H3;2H,1H2,(H,4,5)
InChIKeyVLENTQRSFAIDBG-UHFFFAOYSA-N
XLogP3.48
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
prop-2-enoic acid;1,4-xylene
CID 67822281
ethane;[4-[4-[4-[4-(4-methylphenyl)phenyl]phenyl]phenyl]phenyl]-phenylmethanone
CID 159022602
diphenylmethanone;ethane;toluene
CID 157406780
[4-(4-methylbenzenecarbothioyl)phenyl]-phenylmethanone
CID 151070047
[4-(4-methylphenyl)sulfinylphenyl]-phenylmethanone
CID 11450048
1-phenylethanone;prop-2-enoic acid
CID 67861534
[4-[(dimethylamino)methyl]phenyl]-phenylmethanone;prop-2-enoic acid;hydrochloride
CID 175497028
prop-2-enoic acid;bis(1,2-xylene)
CID 175543794
chloroethene;diphenylmethanone
CID 159955636
benzoic acid;4-methylbenzoic acid
CID 71272637
boric acid;2,3-dimethylbutane-2,3-diol;(4-methylphenyl)-phenylmethanone
CID 175517764

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-phenylmethanone;prop-2-enoic acid?
The IUPAC name of (4-methylphenyl)-phenylmethanone;prop-2-enoic acid (CID 175172073) is (4-methylphenyl)-phenylmethanone;prop-2-enoic acid.
What is the SMILES notation for (4-methylphenyl)-phenylmethanone;prop-2-enoic acid?
The canonical SMILES for (4-methylphenyl)-phenylmethanone;prop-2-enoic acid is C=CC(=O)O.Cc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of (4-methylphenyl)-phenylmethanone;prop-2-enoic acid?
The InChIKey is VLENTQRSFAIDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O.C3H4O2/c1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12;1-2-3(4)5/h2-10H,1H3;2H,1H2,(H,4,5).
What are the key properties of (4-methylphenyl)-phenylmethanone;prop-2-enoic acid?
(4-methylphenyl)-phenylmethanone;prop-2-enoic acid has a molecular weight of 268.31 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-phenylmethanone;prop-2-enoic acid is sourced from PubChem (CID 175172073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).