N-(4-chlorophenyl)-4-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]butanamide

C20H20ClFN2O3 — CID 55991203

IUPACN-(4-chlorophenyl)-4-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]butanamide
SMILESCOc1ccc(C=CC(=O)NCCCC(=O)Nc2ccc(Cl)cc2)cc1F
InChIInChI=1S/C20H20ClFN2O3/c1-27-18-10-4-14(13-17(18)22)5-11-19(25)23-12-2-3-20(26)24-16-8-6-15(21)7-9-16/h4-11,13H,2-3,12H2,1H3,(H,23,25)(H,24,26)
InChIKeyRSMPHWYDOSSYTL-UHFFFAOYSA-N
MW390.84 g/mol
LogP4.04
Rot. Bonds8

About N-(4-chlorophenyl)-4-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]butanamide

N-(4-chlorophenyl)-4-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]butanamide (PubChem CID 55991203) has the molecular formula C20H20ClFN2O3 and a molecular weight of 390.84 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]butanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]butanamide
PubChem CID55991203
Molecular FormulaC20H20ClFN2O3
Molecular Weight390.84 g/mol
Exact Mass390.11
IUPAC NameN-(4-chlorophenyl)-4-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]butanamide
SMILESCOc1ccc(C=CC(=O)NCCCC(=O)Nc2ccc(Cl)cc2)cc1F
InChIInChI=1S/C20H20ClFN2O3/c1-27-18-10-4-14(13-17(18)22)5-11-19(25)23-12-2-3-20(26)24-16-8-6-15(21)7-9-16/h4-11,13H,2-3,12H2,1H3,(H,23,25)(H,24,26)
InChIKeyRSMPHWYDOSSYTL-UHFFFAOYSA-N
XLogP4.04
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.84
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(E)-3-(3-fluoro-4-methoxyphenyl)-N-propylprop-2-enamide
CID 60666436
(E)-3-(3-chloro-4-methoxyphenyl)-N-(4-chlorophenyl)prop-2-enamide
CID 51057389
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 9210510
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[3-(1-phenylethoxy)propyl]prop-2-enamide
CID 24678076
(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565
4-fluoro-N-[2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]ethyl]benzamide
CID 103598424
(E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-3-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-enamide
CID 9426951
3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]-2,2-dimethylpropanamide
CID 103597963
methyl 3-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-2-hydroxypropanoate
CID 103957945
3-(3-fluoro-4-methoxyphenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 77055695
N-(4-chloro-2-fluorophenyl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 9097418
5-chloro-N'-[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-2-methoxybenzohydrazide
CID 9278532

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]butanamide?
The IUPAC name of N-(4-chlorophenyl)-4-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]butanamide (CID 55991203) is N-(4-chlorophenyl)-4-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]butanamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]butanamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]butanamide is COc1ccc(C=CC(=O)NCCCC(=O)Nc2ccc(Cl)cc2)cc1F.
What is the InChIKey of N-(4-chlorophenyl)-4-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]butanamide?
The InChIKey is RSMPHWYDOSSYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O3/c1-27-18-10-4-14(13-17(18)22)5-11-19(25)23-12-2-3-20(26)24-16-8-6-15(21)7-9-16/h4-11,13H,2-3,12H2,1H3,(H,23,25)(H,24,26).
What are the key properties of N-(4-chlorophenyl)-4-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]butanamide?
N-(4-chlorophenyl)-4-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]butanamide has a molecular weight of 390.84 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]butanamide is sourced from PubChem (CID 55991203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).