1-[4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]anilino]prop-2-en-1-ol

C34H43NO — CID 135218667

IUPAC1-[4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]anilino]prop-2-en-1-ol
SMILESC=CC(O)Nc1ccc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)cc2CC)cc1
InChIInChI=1S/C34H43NO/c1-4-7-8-9-25-10-12-27(13-11-25)28-14-16-29(17-15-28)31-20-23-33(26(5-2)24-31)30-18-21-32(22-19-30)35-34(36)6-3/h6,14-25,27,34-36H,3-5,7-13H2,1-2H3
InChIKeyPAVKWMXVACXQBH-UHFFFAOYSA-N
MW481.72 g/mol
LogP9.35
Rot. Bonds11

About 1-[4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]anilino]prop-2-en-1-ol

1-[4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]anilino]prop-2-en-1-ol (PubChem CID 135218667) has the molecular formula C34H43NO and a molecular weight of 481.72 g/mol. Its IUPAC name is 1-[4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]anilino]prop-2-en-1-ol.

Molecular Properties

Compound Name1-[4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]anilino]prop-2-en-1-ol
PubChem CID135218667
Molecular FormulaC34H43NO
Molecular Weight481.72 g/mol
Exact Mass481.33
IUPAC Name1-[4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]anilino]prop-2-en-1-ol
SMILESC=CC(O)Nc1ccc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)cc2CC)cc1
InChIInChI=1S/C34H43NO/c1-4-7-8-9-25-10-12-27(13-11-25)28-14-16-29(17-15-28)31-20-23-33(26(5-2)24-31)30-18-21-32(22-19-30)35-34(36)6-3/h6,14-25,27,34-36H,3-5,7-13H2,1-2H3
InChIKeyPAVKWMXVACXQBH-UHFFFAOYSA-N
XLogP9.35
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.72
LogP ≤ 59.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenol
CID 139457537
N-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]prop-2-enamide
CID 135214843
[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]methanol
CID 118150513
4-butyl-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 162428601
N-[2-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]ethyl]-2-methylprop-2-enamide
CID 135214961
4-[2-chloro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenol
CID 138691001
2-[3-ethyl-4-[4-(4-nonylcyclohexyl)phenyl]phenyl]-N,N-dimethylethanamine;prop-2-enal
CID 142282909
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-[[4-[2-ethyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]cyclohexyl]amino]prop-2-en-1-ol
CID 135218760
N-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]prop-2-enamide
CID 135214857

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]anilino]prop-2-en-1-ol?
The IUPAC name of 1-[4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]anilino]prop-2-en-1-ol (CID 135218667) is 1-[4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]anilino]prop-2-en-1-ol.
What is the SMILES notation for 1-[4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]anilino]prop-2-en-1-ol?
The canonical SMILES for 1-[4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]anilino]prop-2-en-1-ol is C=CC(O)Nc1ccc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)cc2CC)cc1.
What is the InChIKey of 1-[4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]anilino]prop-2-en-1-ol?
The InChIKey is PAVKWMXVACXQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43NO/c1-4-7-8-9-25-10-12-27(13-11-25)28-14-16-29(17-15-28)31-20-23-33(26(5-2)24-31)30-18-21-32(22-19-30)35-34(36)6-3/h6,14-25,27,34-36H,3-5,7-13H2,1-2H3.
What are the key properties of 1-[4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]anilino]prop-2-en-1-ol?
1-[4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]anilino]prop-2-en-1-ol has a molecular weight of 481.72 g/mol, XLogP of 9.35, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]anilino]prop-2-en-1-ol is sourced from PubChem (CID 135218667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).