[(1S,2S,3R,4R)-2-(3-methylbenzoyl)-3,4-bis[(E)-2-phenylethenyl]cyclobutyl]-(3-methylphenyl)methanone

C36H32O2 — CID 102398830

IUPAC[(1S,2S,3R,4R)-2-(3-methylbenzoyl)-3,4-bis[(E)-2-phenylethenyl]cyclobutyl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)[C@H]2[C@H](/C=C/c3ccccc3)[C@@H](/C=C/c3ccccc3)[C@@H]2C(=O)c2cccc(C)c2)c1
InChIInChI=1S/C36H32O2/c1-25-11-9-17-29(23-25)35(37)33-31(21-19-27-13-5-3-6-14-27)32(22-20-28-15-7-4-8-16-28)34(33)36(38)30-18-10-12-26(2)24-30/h3-24,31-34H,1-2H3/b21-19+,22-20+/t31-,32-,33+,34+/m1/s1
InChIKeyBWGPOWWGOLFJOW-ZMAJKXPKSA-N
MW496.65 g/mol
LogP8.27
Rot. Bonds8

About [(1S,2S,3R,4R)-2-(3-methylbenzoyl)-3,4-bis[(E)-2-phenylethenyl]cyclobutyl]-(3-methylphenyl)methanone

[(1S,2S,3R,4R)-2-(3-methylbenzoyl)-3,4-bis[(E)-2-phenylethenyl]cyclobutyl]-(3-methylphenyl)methanone (PubChem CID 102398830) has the molecular formula C36H32O2 and a molecular weight of 496.65 g/mol. Its IUPAC name is [(1S,2S,3R,4R)-2-(3-methylbenzoyl)-3,4-bis[(E)-2-phenylethenyl]cyclobutyl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[(1S,2S,3R,4R)-2-(3-methylbenzoyl)-3,4-bis[(E)-2-phenylethenyl]cyclobutyl]-(3-methylphenyl)methanone
PubChem CID102398830
Molecular FormulaC36H32O2
Molecular Weight496.65 g/mol
Exact Mass496.24
IUPAC Name[(1S,2S,3R,4R)-2-(3-methylbenzoyl)-3,4-bis[(E)-2-phenylethenyl]cyclobutyl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)[C@H]2[C@H](/C=C/c3ccccc3)[C@@H](/C=C/c3ccccc3)[C@@H]2C(=O)c2cccc(C)c2)c1
InChIInChI=1S/C36H32O2/c1-25-11-9-17-29(23-25)35(37)33-31(21-19-27-13-5-3-6-14-27)32(22-20-28-15-7-4-8-16-28)34(33)36(38)30-18-10-12-26(2)24-30/h3-24,31-34H,1-2H3/b21-19+,22-20+/t31-,32-,33+,34+/m1/s1
InChIKeyBWGPOWWGOLFJOW-ZMAJKXPKSA-N
XLogP8.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(1S,2S,3R,4R)-2-(3-methylbenzoyl)-3,4-bis[(E)-2-phenylethenyl]cyclobutyl]-(3-methylphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(3-methylphenyl)-1-phenylprop-2-en-1-one;(E)-4-phenylbut-3-en-2-one
CID 161243705
(2-methylcyclopropyl)-(3-methylphenyl)methanone
CID 65420816
3-methylbenzoic acid
CID 7418
2-(3-methylbenzoyl)-3-phenylprop-2-enoic acid
CID 143123720
bis(3-methylphenyl)methanone
CID 17848
dimethyl (2R,6S)-3-(3-methylphenyl)-6-phenyl-2-[(E)-2-phenylethenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 135004289
benzoic acid;1,3-dimethyl-5-(2-phenylethenyl)benzene
CID 174874153
(Z)-1-(2,4-dimethylphenyl)-3-phenylprop-2-en-1-one
CID 92908631
3-(3-acetylphenyl)-1-(3-methylphenyl)prop-2-en-1-one
CID 123185506
3-[4-(dimethylamino)phenyl]-1-phenylprop-2-en-1-one;3-(3-methylphenyl)-1-phenylprop-2-en-1-one
CID 67867669
(1R,2R,3R)-3-benzoyl-2-[(E)-2-phenylethenyl]cyclopentane-1-carbaldehyde
CID 135063555
(3-methylbenzoyl)azanium
CID 153183849

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R)-2-(3-methylbenzoyl)-3,4-bis[(E)-2-phenylethenyl]cyclobutyl]-(3-methylphenyl)methanone?
The IUPAC name of [(1S,2S,3R,4R)-2-(3-methylbenzoyl)-3,4-bis[(E)-2-phenylethenyl]cyclobutyl]-(3-methylphenyl)methanone (CID 102398830) is [(1S,2S,3R,4R)-2-(3-methylbenzoyl)-3,4-bis[(E)-2-phenylethenyl]cyclobutyl]-(3-methylphenyl)methanone.
What is the SMILES notation for [(1S,2S,3R,4R)-2-(3-methylbenzoyl)-3,4-bis[(E)-2-phenylethenyl]cyclobutyl]-(3-methylphenyl)methanone?
The canonical SMILES for [(1S,2S,3R,4R)-2-(3-methylbenzoyl)-3,4-bis[(E)-2-phenylethenyl]cyclobutyl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)[C@H]2[C@H](/C=C/c3ccccc3)[C@@H](/C=C/c3ccccc3)[C@@H]2C(=O)c2cccc(C)c2)c1.
What is the InChIKey of [(1S,2S,3R,4R)-2-(3-methylbenzoyl)-3,4-bis[(E)-2-phenylethenyl]cyclobutyl]-(3-methylphenyl)methanone?
The InChIKey is BWGPOWWGOLFJOW-ZMAJKXPKSA-N. The full InChI is InChI=1S/C36H32O2/c1-25-11-9-17-29(23-25)35(37)33-31(21-19-27-13-5-3-6-14-27)32(22-20-28-15-7-4-8-16-28)34(33)36(38)30-18-10-12-26(2)24-30/h3-24,31-34H,1-2H3/b21-19+,22-20+/t31-,32-,33+,34+/m1/s1.
What are the key properties of [(1S,2S,3R,4R)-2-(3-methylbenzoyl)-3,4-bis[(E)-2-phenylethenyl]cyclobutyl]-(3-methylphenyl)methanone?
[(1S,2S,3R,4R)-2-(3-methylbenzoyl)-3,4-bis[(E)-2-phenylethenyl]cyclobutyl]-(3-methylphenyl)methanone has a molecular weight of 496.65 g/mol, XLogP of 8.27, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4R)-2-(3-methylbenzoyl)-3,4-bis[(E)-2-phenylethenyl]cyclobutyl]-(3-methylphenyl)methanone is sourced from PubChem (CID 102398830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).