[2-(3-methylbuta-1,3-dienyl)phenyl]-phenylmethanone

C18H16O — CID 173151442

IUPAC[2-(3-methylbuta-1,3-dienyl)phenyl]-phenylmethanone
SMILESC=C(C)C=Cc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C18H16O/c1-14(2)12-13-15-8-6-7-11-17(15)18(19)16-9-4-3-5-10-16/h3-13H,1H2,2H3
InChIKeyGXRNGKBCHTUOJR-UHFFFAOYSA-N
MW248.32 g/mol
LogP4.51
Rot. Bonds4

About [2-(3-methylbuta-1,3-dienyl)phenyl]-phenylmethanone

[2-(3-methylbuta-1,3-dienyl)phenyl]-phenylmethanone (PubChem CID 173151442) has the molecular formula C18H16O and a molecular weight of 248.32 g/mol. Its IUPAC name is [2-(3-methylbuta-1,3-dienyl)phenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-(3-methylbuta-1,3-dienyl)phenyl]-phenylmethanone
PubChem CID173151442
Molecular FormulaC18H16O
Molecular Weight248.32 g/mol
Exact Mass248.12
IUPAC Name[2-(3-methylbuta-1,3-dienyl)phenyl]-phenylmethanone
SMILESC=C(C)C=Cc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C18H16O/c1-14(2)12-13-15-8-6-7-11-17(15)18(19)16-9-4-3-5-10-16/h3-13H,1H2,2H3
InChIKeyGXRNGKBCHTUOJR-UHFFFAOYSA-N
XLogP4.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(2-benzoylphenyl)but-3-en-2-one
CID 135039520
3-(2-acetylphenyl)prop-2-enoic acid;hydrochloride
CID 174578374
bis(diphenylmethanone);2-methylprop-2-enoic acid
CID 175044660
1-(2-benzoylphenyl)ethanone;molecular nitrogen
CID 174779565
2-(2-benzoylphenyl)prop-2-enoic acid
CID 69164907
2-[(1E)-3-methylbuta-1,3-dienyl]-N-phenylaniline
CID 22717024
[2-(2-ethenylphenyl)phenyl]-phenylmethanone
CID 71373352
ethyl 3-[2-(3-methylbenzoyl)phenyl]prop-2-enoate
CID 68696894
9H-carbazole;phenyl-[2-(2-phenylethenyl)phenyl]methanone
CID 162206940
(2-ethenylphenyl)-(4-methoxyphenyl)methanone
CID 134346906
acetic acid;diphenylmethanone;hydrate
CID 161284686
[2-[(Z)-2-[[(Z)-1-(2-benzoylphenyl)-3,3-dimethylbut-1-en-2-yl]ditellanyl]-3,3-dimethylbut-1-enyl]phenyl]-phenylmethanone
CID 102312176

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbuta-1,3-dienyl)phenyl]-phenylmethanone?
The IUPAC name of [2-(3-methylbuta-1,3-dienyl)phenyl]-phenylmethanone (CID 173151442) is [2-(3-methylbuta-1,3-dienyl)phenyl]-phenylmethanone.
What is the SMILES notation for [2-(3-methylbuta-1,3-dienyl)phenyl]-phenylmethanone?
The canonical SMILES for [2-(3-methylbuta-1,3-dienyl)phenyl]-phenylmethanone is C=C(C)C=Cc1ccccc1C(=O)c1ccccc1.
What is the InChIKey of [2-(3-methylbuta-1,3-dienyl)phenyl]-phenylmethanone?
The InChIKey is GXRNGKBCHTUOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O/c1-14(2)12-13-15-8-6-7-11-17(15)18(19)16-9-4-3-5-10-16/h3-13H,1H2,2H3.
What are the key properties of [2-(3-methylbuta-1,3-dienyl)phenyl]-phenylmethanone?
[2-(3-methylbuta-1,3-dienyl)phenyl]-phenylmethanone has a molecular weight of 248.32 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbuta-1,3-dienyl)phenyl]-phenylmethanone is sourced from PubChem (CID 173151442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).