1-(4-tert-butylphenyl)-4-[5-ethyl-4-(3-methoxyphenyl)cyclopenta-1,3-dien-1-yl]butan-2-one

C28H34O2 — CID 130257961

IUPAC1-(4-tert-butylphenyl)-4-[5-ethyl-4-(3-methoxyphenyl)cyclopenta-1,3-dien-1-yl]butan-2-one
SMILESCCC1C(CCC(=O)Cc2ccc(C(C)(C)C)cc2)=CC=C1c1cccc(OC)c1
InChIInChI=1S/C28H34O2/c1-6-26-21(13-17-27(26)22-8-7-9-25(19-22)30-5)12-16-24(29)18-20-10-14-23(15-11-20)28(2,3)4/h7-11,13-15,17,19,26H,6,12,16,18H2,1-5H3
InChIKeyRXNPVNUKITXUBZ-UHFFFAOYSA-N
MW402.58 g/mol
LogP6.93
Rot. Bonds8

About 1-(4-tert-butylphenyl)-4-[5-ethyl-4-(3-methoxyphenyl)cyclopenta-1,3-dien-1-yl]butan-2-one

1-(4-tert-butylphenyl)-4-[5-ethyl-4-(3-methoxyphenyl)cyclopenta-1,3-dien-1-yl]butan-2-one (PubChem CID 130257961) has the molecular formula C28H34O2 and a molecular weight of 402.58 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-4-[5-ethyl-4-(3-methoxyphenyl)cyclopenta-1,3-dien-1-yl]butan-2-one.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-4-[5-ethyl-4-(3-methoxyphenyl)cyclopenta-1,3-dien-1-yl]butan-2-one
PubChem CID130257961
Molecular FormulaC28H34O2
Molecular Weight402.58 g/mol
Exact Mass402.26
IUPAC Name1-(4-tert-butylphenyl)-4-[5-ethyl-4-(3-methoxyphenyl)cyclopenta-1,3-dien-1-yl]butan-2-one
SMILESCCC1C(CCC(=O)Cc2ccc(C(C)(C)C)cc2)=CC=C1c1cccc(OC)c1
InChIInChI=1S/C28H34O2/c1-6-26-21(13-17-27(26)22-8-7-9-25(19-22)30-5)12-16-24(29)18-20-10-14-23(15-11-20)28(2,3)4/h7-11,13-15,17,19,26H,6,12,16,18H2,1-5H3
InChIKeyRXNPVNUKITXUBZ-UHFFFAOYSA-N
XLogP6.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(4-tert-butylphenyl)-4-[5-ethyl-4-(3-methoxyphenyl)cyclopenta-1,3-dien-1-yl]butan-2-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

1-(2,6-dimethylphenyl)-4-(5-ethyl-4-phenylcyclopenta-1,3-dien-1-yl)butan-2-one
CID 130257521
4-[5-(2-cyclohexylethyl)-4-phenylcyclopenta-1,3-dien-1-yl]-1-(4-methylphenyl)butan-2-one
CID 130257561
4-(5-benzyl-4-phenylcyclopenta-1,3-dien-1-yl)-1-(2,6-dimethylphenyl)butan-2-one
CID 130257682
1-(4-tert-butylphenyl)-4-methoxybutan-2-one
CID 62619886
1-tert-butyl-4-[2-(3-methoxyphenyl)-2-methylpropyl]benzene
CID 129081798
1-(3-methoxyphenyl)heptan-2-one
CID 61056670
5-ethoxy-1-(3-methoxyphenyl)pentan-2-one
CID 105088612
6-(3-methoxyphenyl)-2-[2-oxo-1-[4-(trifluoromethyl)phenyl]pentan-3-yl]pyridazin-3-one
CID 158719870
1-(4-bromophenyl)-3-(3-methoxyphenyl)propan-2-one
CID 55090408
(4-methoxyphenyl)methyl 2-(4-tert-butylphenyl)acetate
CID 20537091
5-hydroxy-1-(3-methoxyphenyl)pentan-2-one
CID 106677432
4-(ethylamino)-1-(3-methoxyphenyl)butan-2-one
CID 116565758

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-4-[5-ethyl-4-(3-methoxyphenyl)cyclopenta-1,3-dien-1-yl]butan-2-one?
The IUPAC name of 1-(4-tert-butylphenyl)-4-[5-ethyl-4-(3-methoxyphenyl)cyclopenta-1,3-dien-1-yl]butan-2-one (CID 130257961) is 1-(4-tert-butylphenyl)-4-[5-ethyl-4-(3-methoxyphenyl)cyclopenta-1,3-dien-1-yl]butan-2-one.
What is the SMILES notation for 1-(4-tert-butylphenyl)-4-[5-ethyl-4-(3-methoxyphenyl)cyclopenta-1,3-dien-1-yl]butan-2-one?
The canonical SMILES for 1-(4-tert-butylphenyl)-4-[5-ethyl-4-(3-methoxyphenyl)cyclopenta-1,3-dien-1-yl]butan-2-one is CCC1C(CCC(=O)Cc2ccc(C(C)(C)C)cc2)=CC=C1c1cccc(OC)c1.
What is the InChIKey of 1-(4-tert-butylphenyl)-4-[5-ethyl-4-(3-methoxyphenyl)cyclopenta-1,3-dien-1-yl]butan-2-one?
The InChIKey is RXNPVNUKITXUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O2/c1-6-26-21(13-17-27(26)22-8-7-9-25(19-22)30-5)12-16-24(29)18-20-10-14-23(15-11-20)28(2,3)4/h7-11,13-15,17,19,26H,6,12,16,18H2,1-5H3.
What are the key properties of 1-(4-tert-butylphenyl)-4-[5-ethyl-4-(3-methoxyphenyl)cyclopenta-1,3-dien-1-yl]butan-2-one?
1-(4-tert-butylphenyl)-4-[5-ethyl-4-(3-methoxyphenyl)cyclopenta-1,3-dien-1-yl]butan-2-one has a molecular weight of 402.58 g/mol, XLogP of 6.93, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-4-[5-ethyl-4-(3-methoxyphenyl)cyclopenta-1,3-dien-1-yl]butan-2-one is sourced from PubChem (CID 130257961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).