[6-[(4-methylphenyl)methylidene]cyclohexa-2,4-dien-1-yl]-phenylmethanone;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C31H34O2 — CID 159515187

IUPAC[6-[(4-methylphenyl)methylidene]cyclohexa-2,4-dien-1-yl]-phenylmethanone;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(CC1=O)C2(C)C.Cc1ccc(C=C2C=CC=CC2C(=O)c2ccccc2)cc1
InChIInChI=1S/C21H18O.C10H16O/c1-16-11-13-17(14-12-16)15-19-9-5-6-10-20(19)21(22)18-7-3-2-4-8-18;1-9(2)7-4-5-10(9,3)8(11)6-7/h2-15,20H,1H3;7H,4-6H2,1-3H3
InChIKeyMBCHYBHULVSBLO-UHFFFAOYSA-N
MW438.61 g/mol
LogP7.41
Rot. Bonds3

About [6-[(4-methylphenyl)methylidene]cyclohexa-2,4-dien-1-yl]-phenylmethanone;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

[6-[(4-methylphenyl)methylidene]cyclohexa-2,4-dien-1-yl]-phenylmethanone;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 159515187) has the molecular formula C31H34O2 and a molecular weight of 438.61 g/mol. Its IUPAC name is [6-[(4-methylphenyl)methylidene]cyclohexa-2,4-dien-1-yl]-phenylmethanone;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name[6-[(4-methylphenyl)methylidene]cyclohexa-2,4-dien-1-yl]-phenylmethanone;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID159515187
Molecular FormulaC31H34O2
Molecular Weight438.61 g/mol
Exact Mass438.26
IUPAC Name[6-[(4-methylphenyl)methylidene]cyclohexa-2,4-dien-1-yl]-phenylmethanone;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(CC1=O)C2(C)C.Cc1ccc(C=C2C=CC=CC2C(=O)c2ccccc2)cc1
InChIInChI=1S/C21H18O.C10H16O/c1-16-11-13-17(14-12-16)15-19-9-5-6-10-20(19)21(22)18-7-3-2-4-8-18;1-9(2)7-4-5-10(9,3)8(11)6-7/h2-15,20H,1H3;7H,4-6H2,1-3H3
InChIKeyMBCHYBHULVSBLO-UHFFFAOYSA-N
XLogP7.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;(3Z)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
CID 137456608
terephthalic acid;bis(1,7,7-trimethylbicyclo[2.2.1]heptan-2-one)
CID 158933619
3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 157212081
phenol;selane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 172999582
methanol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 19002656
[6-(chloromethylidene)cyclohexa-2,4-dien-1-yl]-phenylmethanone
CID 154101904
1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;urea
CID 162060866
2-[4-(diethylamino)-2-hydroxybenzoyl]benzaldehyde;toluene;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 175422484
1,7-dimethyl-7-(trideuteriomethyl)bicyclo[2.2.1]heptan-2-one
CID 170691417
sulfane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 174955464
dibismuth;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;tricarbonate
CID 158108968
7,7-dimethyl-1-[(Z)-2-phenylethenyl]bicyclo[2.2.1]heptan-2-one
CID 135289881

Frequently Asked Questions

What is the IUPAC name of [6-[(4-methylphenyl)methylidene]cyclohexa-2,4-dien-1-yl]-phenylmethanone;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of [6-[(4-methylphenyl)methylidene]cyclohexa-2,4-dien-1-yl]-phenylmethanone;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 159515187) is [6-[(4-methylphenyl)methylidene]cyclohexa-2,4-dien-1-yl]-phenylmethanone;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for [6-[(4-methylphenyl)methylidene]cyclohexa-2,4-dien-1-yl]-phenylmethanone;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for [6-[(4-methylphenyl)methylidene]cyclohexa-2,4-dien-1-yl]-phenylmethanone;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC12CCC(CC1=O)C2(C)C.Cc1ccc(C=C2C=CC=CC2C(=O)c2ccccc2)cc1.
What is the InChIKey of [6-[(4-methylphenyl)methylidene]cyclohexa-2,4-dien-1-yl]-phenylmethanone;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is MBCHYBHULVSBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O.C10H16O/c1-16-11-13-17(14-12-16)15-19-9-5-6-10-20(19)21(22)18-7-3-2-4-8-18;1-9(2)7-4-5-10(9,3)8(11)6-7/h2-15,20H,1H3;7H,4-6H2,1-3H3.
What are the key properties of [6-[(4-methylphenyl)methylidene]cyclohexa-2,4-dien-1-yl]-phenylmethanone;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
[6-[(4-methylphenyl)methylidene]cyclohexa-2,4-dien-1-yl]-phenylmethanone;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 438.61 g/mol, XLogP of 7.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-methylphenyl)methylidene]cyclohexa-2,4-dien-1-yl]-phenylmethanone;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 159515187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).