N-[2-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]ethyl]-2-methylprop-2-enamide

C37H47NO2 — CID 135214961

IUPACN-[2-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]ethyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCCOc1ccc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)c(CC)c2)cc1
InChIInChI=1S/C37H47NO2/c1-5-7-8-9-28-10-12-30(13-11-28)31-14-16-33(17-15-31)36-23-20-34(26-29(36)6-2)32-18-21-35(22-19-32)40-25-24-38-37(39)27(3)4/h14-23,26,28,30H,3,5-13,24-25H2,1-2,4H3,(H,38,39)
InChIKeyBKAZKJVOXKSCDK-UHFFFAOYSA-N
MW537.79 g/mol
LogP9.51
Rot. Bonds13

About N-[2-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]ethyl]-2-methylprop-2-enamide

N-[2-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]ethyl]-2-methylprop-2-enamide (PubChem CID 135214961) has the molecular formula C37H47NO2 and a molecular weight of 537.79 g/mol. Its IUPAC name is N-[2-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]ethyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[2-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]ethyl]-2-methylprop-2-enamide
PubChem CID135214961
Molecular FormulaC37H47NO2
Molecular Weight537.79 g/mol
Exact Mass537.36
IUPAC NameN-[2-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]ethyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCCOc1ccc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)c(CC)c2)cc1
InChIInChI=1S/C37H47NO2/c1-5-7-8-9-28-10-12-30(13-11-28)31-14-16-33(17-15-31)36-23-20-34(26-29(36)6-2)32-18-21-35(22-19-32)40-25-24-38-37(39)27(3)4/h14-23,26,28,30H,3,5-13,24-25H2,1-2,4H3,(H,38,39)
InChIKeyBKAZKJVOXKSCDK-UHFFFAOYSA-N
XLogP9.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.79
LogP ≤ 59.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenol
CID 139457537
2-[5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl 2-methylprop-2-enoate
CID 138735535
3-[5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-3-(3-hydroxypropyl)phenyl]propyl 2-methylprop-2-enoate
CID 155300549
2-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]ethyl 2-methylprop-2-enoate
CID 134193415
3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 126701622
3-[2-[3,3-bis(hydroxymethyl)octoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 3-methylbut-3-enoate
CID 170070533
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032
1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20538876
1-(4-nonylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539126
1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene
CID 20539136
N-[3-[4-(4-heptylcyclohexyl)phenyl]propyl]-2-methylprop-2-enamide
CID 134246486
4-[5-[2-ethyl-4-[4-(4-heptylcyclohexyl)phenyl]phenyl]-2-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol
CID 135247770

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]ethyl]-2-methylprop-2-enamide?
The IUPAC name of N-[2-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]ethyl]-2-methylprop-2-enamide (CID 135214961) is N-[2-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]ethyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[2-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]ethyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[2-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]ethyl]-2-methylprop-2-enamide is C=C(C)C(=O)NCCOc1ccc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)c(CC)c2)cc1.
What is the InChIKey of N-[2-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]ethyl]-2-methylprop-2-enamide?
The InChIKey is BKAZKJVOXKSCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47NO2/c1-5-7-8-9-28-10-12-30(13-11-28)31-14-16-33(17-15-31)36-23-20-34(26-29(36)6-2)32-18-21-35(22-19-32)40-25-24-38-37(39)27(3)4/h14-23,26,28,30H,3,5-13,24-25H2,1-2,4H3,(H,38,39).
What are the key properties of N-[2-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]ethyl]-2-methylprop-2-enamide?
N-[2-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]ethyl]-2-methylprop-2-enamide has a molecular weight of 537.79 g/mol, XLogP of 9.51, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]ethyl]-2-methylprop-2-enamide is sourced from PubChem (CID 135214961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).