bis(4-benzoyl-4-methylcyclohexa-1,5-dien-1-yl)methanone

C29H26O3 — CID 67009867

IUPACbis(4-benzoyl-4-methylcyclohexa-1,5-dien-1-yl)methanone
SMILESCC1(C(=O)c2ccccc2)C=CC(C(=O)C2=CCC(C)(C(=O)c3ccccc3)C=C2)=CC1
InChIInChI=1S/C29H26O3/c1-28(26(31)23-9-5-3-6-10-23)17-13-21(14-18-28)25(30)22-15-19-29(2,20-16-22)27(32)24-11-7-4-8-12-24/h3-17,19H,18,20H2,1-2H3
InChIKeyRYJPRVYYQXYKLB-UHFFFAOYSA-N
MW422.52 g/mol
LogP6.11
Rot. Bonds6

About bis(4-benzoyl-4-methylcyclohexa-1,5-dien-1-yl)methanone

bis(4-benzoyl-4-methylcyclohexa-1,5-dien-1-yl)methanone (PubChem CID 67009867) has the molecular formula C29H26O3 and a molecular weight of 422.52 g/mol. Its IUPAC name is bis(4-benzoyl-4-methylcyclohexa-1,5-dien-1-yl)methanone.

Molecular Properties

Compound Namebis(4-benzoyl-4-methylcyclohexa-1,5-dien-1-yl)methanone
PubChem CID67009867
Molecular FormulaC29H26O3
Molecular Weight422.52 g/mol
Exact Mass422.19
IUPAC Namebis(4-benzoyl-4-methylcyclohexa-1,5-dien-1-yl)methanone
SMILESCC1(C(=O)c2ccccc2)C=CC(C(=O)C2=CCC(C)(C(=O)c3ccccc3)C=C2)=CC1
InChIInChI=1S/C29H26O3/c1-28(26(31)23-9-5-3-6-10-23)17-13-21(14-18-28)25(30)22-15-19-29(2,20-16-22)27(32)24-11-7-4-8-12-24/h3-17,19H,18,20H2,1-2H3
InChIKeyRYJPRVYYQXYKLB-UHFFFAOYSA-N
XLogP6.11
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.52
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-benzoyl-4-fluorocyclohexa-1,5-dien-1-yl)-(4-hydroxyphenyl)methanone
CID 70407739
4-benzoylcyclohexa-2,4-diene-1,1-dicarbonyl chloride
CID 88606159
bis(carbonochloridic acid);(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 160659155
(4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 70090183
(4-benzoyl-1-bromocyclohexa-2,4-dien-1-yl) prop-2-enoate
CID 175019991
(4-benzoyl-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl) prop-2-enoate
CID 67981244
[4,4-bis[bis(prop-2-enyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 68762259
butanoic acid;(4,4-diaminocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 70545585
(1-methylcyclopent-3-en-1-yl)-phenylmethanone
CID 11106063
(4-benzyl-4-chlorocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 67224165
[4,4-bis[bis(ethenyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 67900107
bis(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)methanone
CID 134362905

Frequently Asked Questions

What is the IUPAC name of bis(4-benzoyl-4-methylcyclohexa-1,5-dien-1-yl)methanone?
The IUPAC name of bis(4-benzoyl-4-methylcyclohexa-1,5-dien-1-yl)methanone (CID 67009867) is bis(4-benzoyl-4-methylcyclohexa-1,5-dien-1-yl)methanone.
What is the SMILES notation for bis(4-benzoyl-4-methylcyclohexa-1,5-dien-1-yl)methanone?
The canonical SMILES for bis(4-benzoyl-4-methylcyclohexa-1,5-dien-1-yl)methanone is CC1(C(=O)c2ccccc2)C=CC(C(=O)C2=CCC(C)(C(=O)c3ccccc3)C=C2)=CC1.
What is the InChIKey of bis(4-benzoyl-4-methylcyclohexa-1,5-dien-1-yl)methanone?
The InChIKey is RYJPRVYYQXYKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26O3/c1-28(26(31)23-9-5-3-6-10-23)17-13-21(14-18-28)25(30)22-15-19-29(2,20-16-22)27(32)24-11-7-4-8-12-24/h3-17,19H,18,20H2,1-2H3.
What are the key properties of bis(4-benzoyl-4-methylcyclohexa-1,5-dien-1-yl)methanone?
bis(4-benzoyl-4-methylcyclohexa-1,5-dien-1-yl)methanone has a molecular weight of 422.52 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-benzoyl-4-methylcyclohexa-1,5-dien-1-yl)methanone is sourced from PubChem (CID 67009867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).