N-(3-chloro-4-fluorophenyl)-2-ethyl-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]hexanamide

C24H29ClFNO2 — CID 42698579

IUPACN-(3-chloro-4-fluorophenyl)-2-ethyl-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]hexanamide
SMILESCCCCC(CC)C(=O)N(C/C=C/c1ccccc1OC)c1ccc(F)c(Cl)c1
InChIInChI=1S/C24H29ClFNO2/c1-4-6-10-18(5-2)24(28)27(20-14-15-22(26)21(25)17-20)16-9-12-19-11-7-8-13-23(19)29-3/h7-9,11-15,17-18H,4-6,10,16H2,1-3H3/b12-9+
InChIKeyWDRPSWBFAPKCHT-FMIVXFBMSA-N
MW417.95 g/mol
LogP6.75
Rot. Bonds10

About N-(3-chloro-4-fluorophenyl)-2-ethyl-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]hexanamide

N-(3-chloro-4-fluorophenyl)-2-ethyl-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]hexanamide (PubChem CID 42698579) has the molecular formula C24H29ClFNO2 and a molecular weight of 417.95 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-ethyl-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]hexanamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-ethyl-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]hexanamide
PubChem CID42698579
Molecular FormulaC24H29ClFNO2
Molecular Weight417.95 g/mol
Exact Mass417.19
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-ethyl-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]hexanamide
SMILESCCCCC(CC)C(=O)N(C/C=C/c1ccccc1OC)c1ccc(F)c(Cl)c1
InChIInChI=1S/C24H29ClFNO2/c1-4-6-10-18(5-2)24(28)27(20-14-15-22(26)21(25)17-20)16-9-12-19-11-7-8-13-23(19)29-3/h7-9,11-15,17-18H,4-6,10,16H2,1-3H3/b12-9+
InChIKeyWDRPSWBFAPKCHT-FMIVXFBMSA-N
XLogP6.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.95
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-ethyl-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]hexanamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-ethyl-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]hexanamide (CID 42698579) is N-(3-chloro-4-fluorophenyl)-2-ethyl-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]hexanamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-ethyl-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]hexanamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-ethyl-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]hexanamide is CCCCC(CC)C(=O)N(C/C=C/c1ccccc1OC)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-ethyl-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]hexanamide?
The InChIKey is WDRPSWBFAPKCHT-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H29ClFNO2/c1-4-6-10-18(5-2)24(28)27(20-14-15-22(26)21(25)17-20)16-9-12-19-11-7-8-13-23(19)29-3/h7-9,11-15,17-18H,4-6,10,16H2,1-3H3/b12-9+.
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-ethyl-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]hexanamide?
N-(3-chloro-4-fluorophenyl)-2-ethyl-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]hexanamide has a molecular weight of 417.95 g/mol, XLogP of 6.75, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-ethyl-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]hexanamide is sourced from PubChem (CID 42698579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).