4-(5-cyclopenta-1,4-dien-1-yl-2-methylphenyl)-5-(4-ethylhexyl)-2,3-dihydroinden-1-one

C29H34O — CID 144788638

IUPAC4-(5-cyclopenta-1,4-dien-1-yl-2-methylphenyl)-5-(4-ethylhexyl)-2,3-dihydroinden-1-one
SMILESCCC(CC)CCCc1ccc2c(c1-c1cc(C3=CCC=C3)ccc1C)CCC2=O
InChIInChI=1S/C29H34O/c1-4-21(5-2)9-8-12-23-15-16-25-26(17-18-28(25)30)29(23)27-19-24(14-13-20(27)3)22-10-6-7-11-22/h6,10-11,13-16,19,21H,4-5,7-9,12,17-18H2,1-3H3
InChIKeyMEPAPJWWXNUQOC-UHFFFAOYSA-N
MW398.59 g/mol
LogP7.89
Rot. Bonds8

About 4-(5-cyclopenta-1,4-dien-1-yl-2-methylphenyl)-5-(4-ethylhexyl)-2,3-dihydroinden-1-one

4-(5-cyclopenta-1,4-dien-1-yl-2-methylphenyl)-5-(4-ethylhexyl)-2,3-dihydroinden-1-one (PubChem CID 144788638) has the molecular formula C29H34O and a molecular weight of 398.59 g/mol. Its IUPAC name is 4-(5-cyclopenta-1,4-dien-1-yl-2-methylphenyl)-5-(4-ethylhexyl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name4-(5-cyclopenta-1,4-dien-1-yl-2-methylphenyl)-5-(4-ethylhexyl)-2,3-dihydroinden-1-one
PubChem CID144788638
Molecular FormulaC29H34O
Molecular Weight398.59 g/mol
Exact Mass398.26
IUPAC Name4-(5-cyclopenta-1,4-dien-1-yl-2-methylphenyl)-5-(4-ethylhexyl)-2,3-dihydroinden-1-one
SMILESCCC(CC)CCCc1ccc2c(c1-c1cc(C3=CCC=C3)ccc1C)CCC2=O
InChIInChI=1S/C29H34O/c1-4-21(5-2)9-8-12-23-15-16-25-26(17-18-28(25)30)29(23)27-19-24(14-13-20(27)3)22-10-6-7-11-22/h6,10-11,13-16,19,21H,4-5,7-9,12,17-18H2,1-3H3
InChIKeyMEPAPJWWXNUQOC-UHFFFAOYSA-N
XLogP7.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-(5-cyclopenta-1,4-dien-1-yl-2-methylphenyl)-5-(4-ethylhexyl)-2,3-dihydroinden-1-one 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

9-cyclopenta-1,4-dien-1-yl-6-(3-ethylpentyl)-2,6-dihydro-1H-cyclopenta[c]fluoren-3-one
CID 144788765
4-(5-acetyl-2-methylthiophen-3-yl)-5-(4-ethylhexyl)-2,3-dihydroinden-1-one
CID 144788885
5-butyl-4-(2-methyl-5-prop-1-en-2-ylphenyl)-2,3-dihydroinden-1-one
CID 144788909
4-ethyl-7-methyl-2,3-dihydroinden-1-one
CID 18720358
4,7-dibutyl-2,3-dihydroinden-1-one
CID 100968406
9-(2,3-dihydro-1H-pyrrol-2-yl)-6-(3-ethylpentyl)-2,6-dihydro-1H-cyclopenta[c]fluoren-3-one;ethane
CID 144788812
9-(1,3-oxazol-2-yl)-6-(4-propylheptylidene)-1,2-dihydrocyclopenta[c]fluoren-3-one
CID 123301168
2-[5-(4-chloro-2-methylphenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
CID 58502799
4-[4-[2-(4-cyclopenta-1,4-dien-1-ylphenyl)-7-(diethylamino)-1,3-dioxoisoindol-4-yl]naphthalen-1-yl]-7-(diethylamino)-2-(4-methylphenyl)isoindole-1,3-dione
CID 71090464
2-(aminomethyl)-7-(2,5-dimethylphenyl)-4-ethylheptanoic acid
CID 69268670
6-(2-ethyl-5-methylphenyl)-2,3-dihydrochromen-4-one
CID 174658677
4-butyl-5-(trifluoromethyl)-2,3-dihydroinden-1-one
CID 57311955

Frequently Asked Questions

What is the IUPAC name of 4-(5-cyclopenta-1,4-dien-1-yl-2-methylphenyl)-5-(4-ethylhexyl)-2,3-dihydroinden-1-one?
The IUPAC name of 4-(5-cyclopenta-1,4-dien-1-yl-2-methylphenyl)-5-(4-ethylhexyl)-2,3-dihydroinden-1-one (CID 144788638) is 4-(5-cyclopenta-1,4-dien-1-yl-2-methylphenyl)-5-(4-ethylhexyl)-2,3-dihydroinden-1-one.
What is the SMILES notation for 4-(5-cyclopenta-1,4-dien-1-yl-2-methylphenyl)-5-(4-ethylhexyl)-2,3-dihydroinden-1-one?
The canonical SMILES for 4-(5-cyclopenta-1,4-dien-1-yl-2-methylphenyl)-5-(4-ethylhexyl)-2,3-dihydroinden-1-one is CCC(CC)CCCc1ccc2c(c1-c1cc(C3=CCC=C3)ccc1C)CCC2=O.
What is the InChIKey of 4-(5-cyclopenta-1,4-dien-1-yl-2-methylphenyl)-5-(4-ethylhexyl)-2,3-dihydroinden-1-one?
The InChIKey is MEPAPJWWXNUQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O/c1-4-21(5-2)9-8-12-23-15-16-25-26(17-18-28(25)30)29(23)27-19-24(14-13-20(27)3)22-10-6-7-11-22/h6,10-11,13-16,19,21H,4-5,7-9,12,17-18H2,1-3H3.
What are the key properties of 4-(5-cyclopenta-1,4-dien-1-yl-2-methylphenyl)-5-(4-ethylhexyl)-2,3-dihydroinden-1-one?
4-(5-cyclopenta-1,4-dien-1-yl-2-methylphenyl)-5-(4-ethylhexyl)-2,3-dihydroinden-1-one has a molecular weight of 398.59 g/mol, XLogP of 7.89, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyclopenta-1,4-dien-1-yl-2-methylphenyl)-5-(4-ethylhexyl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 144788638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).