2-chloro-4-methyl-1-[1-(2-phenylethyl)cyclohexa-2,4-dien-1-yl]benzene

C21H21Cl — CID 175829349

IUPAC2-chloro-4-methyl-1-[1-(2-phenylethyl)cyclohexa-2,4-dien-1-yl]benzene
SMILESCc1ccc(C2(CCc3ccccc3)C=CC=CC2)c(Cl)c1
InChIInChI=1S/C21H21Cl/c1-17-10-11-19(20(22)16-17)21(13-6-3-7-14-21)15-12-18-8-4-2-5-9-18/h2-11,13,16H,12,14-15H2,1H3
InChIKeyZTRZEUJBDCFZSW-UHFFFAOYSA-N
MW308.85 g/mol
LogP6.04
Rot. Bonds4

About 2-chloro-4-methyl-1-[1-(2-phenylethyl)cyclohexa-2,4-dien-1-yl]benzene

2-chloro-4-methyl-1-[1-(2-phenylethyl)cyclohexa-2,4-dien-1-yl]benzene (PubChem CID 175829349) has the molecular formula C21H21Cl and a molecular weight of 308.85 g/mol. Its IUPAC name is 2-chloro-4-methyl-1-[1-(2-phenylethyl)cyclohexa-2,4-dien-1-yl]benzene.

Molecular Properties

Compound Name2-chloro-4-methyl-1-[1-(2-phenylethyl)cyclohexa-2,4-dien-1-yl]benzene
PubChem CID175829349
Molecular FormulaC21H21Cl
Molecular Weight308.85 g/mol
Exact Mass308.13
IUPAC Name2-chloro-4-methyl-1-[1-(2-phenylethyl)cyclohexa-2,4-dien-1-yl]benzene
SMILESCc1ccc(C2(CCc3ccccc3)C=CC=CC2)c(Cl)c1
InChIInChI=1S/C21H21Cl/c1-17-10-11-19(20(22)16-17)21(13-6-3-7-14-21)15-12-18-8-4-2-5-9-18/h2-11,13,16H,12,14-15H2,1H3
InChIKeyZTRZEUJBDCFZSW-UHFFFAOYSA-N
XLogP6.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.85
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-1-[1-(2-phenylethyl)cyclohexa-2,4-dien-1-yl]benzene?
The IUPAC name of 2-chloro-4-methyl-1-[1-(2-phenylethyl)cyclohexa-2,4-dien-1-yl]benzene (CID 175829349) is 2-chloro-4-methyl-1-[1-(2-phenylethyl)cyclohexa-2,4-dien-1-yl]benzene.
What is the SMILES notation for 2-chloro-4-methyl-1-[1-(2-phenylethyl)cyclohexa-2,4-dien-1-yl]benzene?
The canonical SMILES for 2-chloro-4-methyl-1-[1-(2-phenylethyl)cyclohexa-2,4-dien-1-yl]benzene is Cc1ccc(C2(CCc3ccccc3)C=CC=CC2)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methyl-1-[1-(2-phenylethyl)cyclohexa-2,4-dien-1-yl]benzene?
The InChIKey is ZTRZEUJBDCFZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl/c1-17-10-11-19(20(22)16-17)21(13-6-3-7-14-21)15-12-18-8-4-2-5-9-18/h2-11,13,16H,12,14-15H2,1H3.
What are the key properties of 2-chloro-4-methyl-1-[1-(2-phenylethyl)cyclohexa-2,4-dien-1-yl]benzene?
2-chloro-4-methyl-1-[1-(2-phenylethyl)cyclohexa-2,4-dien-1-yl]benzene has a molecular weight of 308.85 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-1-[1-(2-phenylethyl)cyclohexa-2,4-dien-1-yl]benzene is sourced from PubChem (CID 175829349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).