4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-1-methyl-1-pentylcycloheptane

C27H36F2O — CID 145346141

IUPAC4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-1-methyl-1-pentylcycloheptane
SMILESCCCCCC1(C)CCCC(c2ccc(-c3ccc(OCC)c(F)c3F)cc2)CC1
InChIInChI=1S/C27H36F2O/c1-4-6-7-17-27(3)18-8-9-20(16-19-27)21-10-12-22(13-11-21)23-14-15-24(30-5-2)26(29)25(23)28/h10-15,20H,4-9,16-19H2,1-3H3
InChIKeyUHYJTQBHQHJWNO-UHFFFAOYSA-N
MW414.58 g/mol
LogP8.66
Rot. Bonds8

About 4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-1-methyl-1-pentylcycloheptane

4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-1-methyl-1-pentylcycloheptane (PubChem CID 145346141) has the molecular formula C27H36F2O and a molecular weight of 414.58 g/mol. Its IUPAC name is 4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-1-methyl-1-pentylcycloheptane.

Molecular Properties

Compound Name4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-1-methyl-1-pentylcycloheptane
PubChem CID145346141
Molecular FormulaC27H36F2O
Molecular Weight414.58 g/mol
Exact Mass414.27
IUPAC Name4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-1-methyl-1-pentylcycloheptane
SMILESCCCCCC1(C)CCCC(c2ccc(-c3ccc(OCC)c(F)c3F)cc2)CC1
InChIInChI=1S/C27H36F2O/c1-4-6-7-17-27(3)18-8-9-20(16-19-27)21-10-12-22(13-11-21)23-14-15-24(30-5-2)26(29)25(23)28/h10-15,20H,4-9,16-19H2,1-3H3
InChIKeyUHYJTQBHQHJWNO-UHFFFAOYSA-N
XLogP8.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.58
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-1-methyl-1-pentylcycloheptane 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-ethoxy-2,3-difluoro-4-[4-(4-methyl-4-pentoxycyclohexyl)phenyl]benzene
CID 130197949
1-butoxy-4-(4-cyclohexylphenyl)-2,3-difluorobenzene
CID 173349643
CID 19609427
CID 19609427
4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]cyclohexan-1-amine
CID 163615005
1-ethoxy-2,3-difluoro-4-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]benzene
CID 118965777
2,3-difluoro-1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 145449238
2,3-difluoro-1-pentoxy-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 134358507
CID 67612605
CID 67612605
2,3-difluoro-1-octoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 14495692
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-octoxybenzene
CID 134358528
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-propoxybenzene
CID 134358520
(2R,4aR,8aR)-2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809263

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-1-methyl-1-pentylcycloheptane?
The IUPAC name of 4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-1-methyl-1-pentylcycloheptane (CID 145346141) is 4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-1-methyl-1-pentylcycloheptane.
What is the SMILES notation for 4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-1-methyl-1-pentylcycloheptane?
The canonical SMILES for 4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-1-methyl-1-pentylcycloheptane is CCCCCC1(C)CCCC(c2ccc(-c3ccc(OCC)c(F)c3F)cc2)CC1.
What is the InChIKey of 4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-1-methyl-1-pentylcycloheptane?
The InChIKey is UHYJTQBHQHJWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2O/c1-4-6-7-17-27(3)18-8-9-20(16-19-27)21-10-12-22(13-11-21)23-14-15-24(30-5-2)26(29)25(23)28/h10-15,20H,4-9,16-19H2,1-3H3.
What are the key properties of 4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-1-methyl-1-pentylcycloheptane?
4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-1-methyl-1-pentylcycloheptane has a molecular weight of 414.58 g/mol, XLogP of 8.66, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-1-methyl-1-pentylcycloheptane is sourced from PubChem (CID 145346141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).