N-[2-[4-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]cyclohexyl]cyclohexyl]oxyethyl]prop-2-enamide

C33H48FNO2 — CID 134244502

IUPACN-[2-[4-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]cyclohexyl]cyclohexyl]oxyethyl]prop-2-enamide
SMILESC=CCCC1CCC(c2ccc(C3CCC(C4CCC(OCCNC(=O)C=C)CC4)CC3)c(F)c2)CC1
InChIInChI=1S/C33H48FNO2/c1-3-5-6-24-7-9-27(10-8-24)29-17-20-31(32(34)23-29)28-13-11-25(12-14-28)26-15-18-30(19-16-26)37-22-21-35-33(36)4-2/h3-4,17,20,23-28,30H,1-2,5-16,18-19,21-22H2,(H,35,36)
InChIKeyMUIUSTTTYAMZKP-UHFFFAOYSA-N
MW509.75 g/mol
LogP8.22
Rot. Bonds11

About N-[2-[4-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]cyclohexyl]cyclohexyl]oxyethyl]prop-2-enamide

N-[2-[4-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]cyclohexyl]cyclohexyl]oxyethyl]prop-2-enamide (PubChem CID 134244502) has the molecular formula C33H48FNO2 and a molecular weight of 509.75 g/mol. Its IUPAC name is N-[2-[4-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]cyclohexyl]cyclohexyl]oxyethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[4-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]cyclohexyl]cyclohexyl]oxyethyl]prop-2-enamide
PubChem CID134244502
Molecular FormulaC33H48FNO2
Molecular Weight509.75 g/mol
Exact Mass509.37
IUPAC NameN-[2-[4-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]cyclohexyl]cyclohexyl]oxyethyl]prop-2-enamide
SMILESC=CCCC1CCC(c2ccc(C3CCC(C4CCC(OCCNC(=O)C=C)CC4)CC3)c(F)c2)CC1
InChIInChI=1S/C33H48FNO2/c1-3-5-6-24-7-9-27(10-8-24)29-17-20-31(32(34)23-29)28-13-11-25(12-14-28)26-15-18-30(19-16-26)37-22-21-35-33(36)4-2/h3-4,17,20,23-28,30H,1-2,5-16,18-19,21-22H2,(H,35,36)
InChIKeyMUIUSTTTYAMZKP-UHFFFAOYSA-N
XLogP8.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.75
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]cyclohexyl]cyclohexan-1-ol
CID 145235065
N-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-2-fluorophenyl]cyclohexyl]-2-methylprop-2-enamide
CID 134245771
N-[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]prop-2-enamide
CID 134245752
N-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]cyclohexyl]prop-2-enamide
CID 135214922
N-[2-[4-[4-[5-(4-pentylcyclohexyl)-1,3-dioxan-2-yl]phenyl]cyclohexyl]oxyethyl]prop-2-enamide
CID 135214980
5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene
CID 20625439
4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1-chloro-2-fluorobenzene
CID 139724795
3-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]propyl prop-2-enoate
CID 59360278
1,2-difluoro-4-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]benzene
CID 139724806
1-[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene
CID 89429493
2-fluoro-4-(4-methoxycyclohexyl)-1-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 139457155
1-[[4-[4-[3-fluoro-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]amino]prop-2-en-1-ol
CID 135218652

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]cyclohexyl]cyclohexyl]oxyethyl]prop-2-enamide?
The IUPAC name of N-[2-[4-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]cyclohexyl]cyclohexyl]oxyethyl]prop-2-enamide (CID 134244502) is N-[2-[4-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]cyclohexyl]cyclohexyl]oxyethyl]prop-2-enamide.
What is the SMILES notation for N-[2-[4-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]cyclohexyl]cyclohexyl]oxyethyl]prop-2-enamide?
The canonical SMILES for N-[2-[4-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]cyclohexyl]cyclohexyl]oxyethyl]prop-2-enamide is C=CCCC1CCC(c2ccc(C3CCC(C4CCC(OCCNC(=O)C=C)CC4)CC3)c(F)c2)CC1.
What is the InChIKey of N-[2-[4-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]cyclohexyl]cyclohexyl]oxyethyl]prop-2-enamide?
The InChIKey is MUIUSTTTYAMZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48FNO2/c1-3-5-6-24-7-9-27(10-8-24)29-17-20-31(32(34)23-29)28-13-11-25(12-14-28)26-15-18-30(19-16-26)37-22-21-35-33(36)4-2/h3-4,17,20,23-28,30H,1-2,5-16,18-19,21-22H2,(H,35,36).
What are the key properties of N-[2-[4-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]cyclohexyl]cyclohexyl]oxyethyl]prop-2-enamide?
N-[2-[4-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]cyclohexyl]cyclohexyl]oxyethyl]prop-2-enamide has a molecular weight of 509.75 g/mol, XLogP of 8.22, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]cyclohexyl]cyclohexyl]oxyethyl]prop-2-enamide is sourced from PubChem (CID 134244502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).