(4-butyl-2-phenylcyclopenta-1,3-dien-1-yl)benzene

C21H22 — CID 101414477

IUPAC(4-butyl-2-phenylcyclopenta-1,3-dien-1-yl)benzene
SMILESCCCCC1=CC(c2ccccc2)=C(c2ccccc2)C1
InChIInChI=1S/C21H22/c1-2-3-10-17-15-20(18-11-6-4-7-12-18)21(16-17)19-13-8-5-9-14-19/h4-9,11-15H,2-3,10,16H2,1H3
InChIKeyIXXBNSWGIKIFCX-UHFFFAOYSA-N
MW274.41 g/mol
LogP6.12
Rot. Bonds5

About (4-butyl-2-phenylcyclopenta-1,3-dien-1-yl)benzene

(4-butyl-2-phenylcyclopenta-1,3-dien-1-yl)benzene (PubChem CID 101414477) has the molecular formula C21H22 and a molecular weight of 274.41 g/mol. Its IUPAC name is (4-butyl-2-phenylcyclopenta-1,3-dien-1-yl)benzene.

Molecular Properties

Compound Name(4-butyl-2-phenylcyclopenta-1,3-dien-1-yl)benzene
PubChem CID101414477
Molecular FormulaC21H22
Molecular Weight274.41 g/mol
Exact Mass274.17
IUPAC Name(4-butyl-2-phenylcyclopenta-1,3-dien-1-yl)benzene
SMILESCCCCC1=CC(c2ccccc2)=C(c2ccccc2)C1
InChIInChI=1S/C21H22/c1-2-3-10-17-15-20(18-11-6-4-7-12-18)21(16-17)19-13-8-5-9-14-19/h4-9,11-15H,2-3,10,16H2,1H3
InChIKeyIXXBNSWGIKIFCX-UHFFFAOYSA-N
XLogP6.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.41
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dibutylcyclopenta-1,4-dien-1-yl)ethylbenzene
CID 18798401
2-butyl-4-(2-phenylphenyl)-1H-indene
CID 154024612
(2-decylcyclobuten-1-yl)benzene
CID 10825946
1,1'-biphenyl;hexadecane
CID 173308514
1-butyl-4-phenylbenzene;ethane
CID 143743409
1,3-dibutyl-2-phenylbenzene
CID 15421912
tributyl-(2-phenylcyclohexen-1-yl)oxystannane
CID 16688468
1-methoxy-4-[2-(4-methoxyphenyl)-4-phenylcyclopenta-1,3-dien-1-yl]benzene
CID 102201867
9,10-dibutylanthracene
CID 605822
5-ethyl-4-phenyl-2-propyl-1H-indene
CID 87703151
1-(4-butylphenyl)-3-(3,5-diphenylphenyl)-5-phenylbenzene
CID 142551744
(2-methyl-3,4-dipropylcyclopenta-1,3-dien-1-yl)benzene
CID 139667580

Frequently Asked Questions

What is the IUPAC name of (4-butyl-2-phenylcyclopenta-1,3-dien-1-yl)benzene?
The IUPAC name of (4-butyl-2-phenylcyclopenta-1,3-dien-1-yl)benzene (CID 101414477) is (4-butyl-2-phenylcyclopenta-1,3-dien-1-yl)benzene.
What is the SMILES notation for (4-butyl-2-phenylcyclopenta-1,3-dien-1-yl)benzene?
The canonical SMILES for (4-butyl-2-phenylcyclopenta-1,3-dien-1-yl)benzene is CCCCC1=CC(c2ccccc2)=C(c2ccccc2)C1.
What is the InChIKey of (4-butyl-2-phenylcyclopenta-1,3-dien-1-yl)benzene?
The InChIKey is IXXBNSWGIKIFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22/c1-2-3-10-17-15-20(18-11-6-4-7-12-18)21(16-17)19-13-8-5-9-14-19/h4-9,11-15H,2-3,10,16H2,1H3.
What are the key properties of (4-butyl-2-phenylcyclopenta-1,3-dien-1-yl)benzene?
(4-butyl-2-phenylcyclopenta-1,3-dien-1-yl)benzene has a molecular weight of 274.41 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butyl-2-phenylcyclopenta-1,3-dien-1-yl)benzene is sourced from PubChem (CID 101414477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).