1-ethoxy-2,3-difluoro-4-[4-[4-(4-methylcyclohex-2-en-1-yl)cyclohexa-2,4-dien-1-yl]phenyl]benzene

C27H28F2O — CID 139334304

IUPAC1-ethoxy-2,3-difluoro-4-[4-[4-(4-methylcyclohex-2-en-1-yl)cyclohexa-2,4-dien-1-yl]phenyl]benzene
SMILESCCOc1ccc(-c2ccc(C3C=CC(C4C=CC(C)CC4)=CC3)cc2)c(F)c1F
InChIInChI=1S/C27H28F2O/c1-3-30-25-17-16-24(26(28)27(25)29)23-14-12-22(13-15-23)21-10-8-20(9-11-21)19-6-4-18(2)5-7-19/h4,6,8-10,12-19,21H,3,5,7,11H2,1-2H3
InChIKeyMRNHKFITYBJSJF-UHFFFAOYSA-N
MW406.52 g/mol
LogP7.60
Rot. Bonds5

About 1-ethoxy-2,3-difluoro-4-[4-[4-(4-methylcyclohex-2-en-1-yl)cyclohexa-2,4-dien-1-yl]phenyl]benzene

1-ethoxy-2,3-difluoro-4-[4-[4-(4-methylcyclohex-2-en-1-yl)cyclohexa-2,4-dien-1-yl]phenyl]benzene (PubChem CID 139334304) has the molecular formula C27H28F2O and a molecular weight of 406.52 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-[4-[4-(4-methylcyclohex-2-en-1-yl)cyclohexa-2,4-dien-1-yl]phenyl]benzene.

Molecular Properties

Compound Name1-ethoxy-2,3-difluoro-4-[4-[4-(4-methylcyclohex-2-en-1-yl)cyclohexa-2,4-dien-1-yl]phenyl]benzene
PubChem CID139334304
Molecular FormulaC27H28F2O
Molecular Weight406.52 g/mol
Exact Mass406.21
IUPAC Name1-ethoxy-2,3-difluoro-4-[4-[4-(4-methylcyclohex-2-en-1-yl)cyclohexa-2,4-dien-1-yl]phenyl]benzene
SMILESCCOc1ccc(-c2ccc(C3C=CC(C4C=CC(C)CC4)=CC3)cc2)c(F)c1F
InChIInChI=1S/C27H28F2O/c1-3-30-25-17-16-24(26(28)27(25)29)23-14-12-22(13-15-23)21-10-8-20(9-11-21)19-6-4-18(2)5-7-19/h4,6,8-10,12-19,21H,3,5,7,11H2,1-2H3
InChIKeyMRNHKFITYBJSJF-UHFFFAOYSA-N
XLogP7.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxy-2,3-difluoro-4-[4-[4-(4-methylphenyl)cyclohex-2-en-1-yl]phenyl]benzene
CID 139334431
2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]oxetane
CID 67957771
4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]cyclohexan-1-amine
CID 163615005
2,3-difluoro-1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 145449238
1-ethoxy-2,3-difluoro-4-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]benzene
CID 118965777
2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]cyclohexyl]ethanamine
CID 131994381
CID 67612605
CID 67612605
1-ethoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;1-ethoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 144647908
2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-5-pentyl-3,6-dihydro-2H-pyran
CID 122480114
1-ethoxy-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]-3-(trifluoromethyl)benzene
CID 143115064
3-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]-6-propyl-3,4-dihydro-2H-pyran
CID 118583660
1-ethenyl-4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 89178214

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2,3-difluoro-4-[4-[4-(4-methylcyclohex-2-en-1-yl)cyclohexa-2,4-dien-1-yl]phenyl]benzene?
The IUPAC name of 1-ethoxy-2,3-difluoro-4-[4-[4-(4-methylcyclohex-2-en-1-yl)cyclohexa-2,4-dien-1-yl]phenyl]benzene (CID 139334304) is 1-ethoxy-2,3-difluoro-4-[4-[4-(4-methylcyclohex-2-en-1-yl)cyclohexa-2,4-dien-1-yl]phenyl]benzene.
What is the SMILES notation for 1-ethoxy-2,3-difluoro-4-[4-[4-(4-methylcyclohex-2-en-1-yl)cyclohexa-2,4-dien-1-yl]phenyl]benzene?
The canonical SMILES for 1-ethoxy-2,3-difluoro-4-[4-[4-(4-methylcyclohex-2-en-1-yl)cyclohexa-2,4-dien-1-yl]phenyl]benzene is CCOc1ccc(-c2ccc(C3C=CC(C4C=CC(C)CC4)=CC3)cc2)c(F)c1F.
What is the InChIKey of 1-ethoxy-2,3-difluoro-4-[4-[4-(4-methylcyclohex-2-en-1-yl)cyclohexa-2,4-dien-1-yl]phenyl]benzene?
The InChIKey is MRNHKFITYBJSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2O/c1-3-30-25-17-16-24(26(28)27(25)29)23-14-12-22(13-15-23)21-10-8-20(9-11-21)19-6-4-18(2)5-7-19/h4,6,8-10,12-19,21H,3,5,7,11H2,1-2H3.
What are the key properties of 1-ethoxy-2,3-difluoro-4-[4-[4-(4-methylcyclohex-2-en-1-yl)cyclohexa-2,4-dien-1-yl]phenyl]benzene?
1-ethoxy-2,3-difluoro-4-[4-[4-(4-methylcyclohex-2-en-1-yl)cyclohexa-2,4-dien-1-yl]phenyl]benzene has a molecular weight of 406.52 g/mol, XLogP of 7.60, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2,3-difluoro-4-[4-[4-(4-methylcyclohex-2-en-1-yl)cyclohexa-2,4-dien-1-yl]phenyl]benzene is sourced from PubChem (CID 139334304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).