4-fluoro-N-[2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]ethyl]benzamide

C19H18F2N2O3 — CID 103598424

IUPAC4-fluoro-N-[2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]ethyl]benzamide
SMILESCOc1ccc(C=CC(=O)NCCNC(=O)c2ccc(F)cc2)cc1F
InChIInChI=1S/C19H18F2N2O3/c1-26-17-8-2-13(12-16(17)21)3-9-18(24)22-10-11-23-19(25)14-4-6-15(20)7-5-14/h2-9,12H,10-11H2,1H3,(H,22,24)(H,23,25)
InChIKeyVSXAYBHIJWKYCW-UHFFFAOYSA-N
MW360.36 g/mol
LogP2.53
Rot. Bonds7

About 4-fluoro-N-[2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]ethyl]benzamide

4-fluoro-N-[2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]ethyl]benzamide (PubChem CID 103598424) has the molecular formula C19H18F2N2O3 and a molecular weight of 360.36 g/mol. Its IUPAC name is 4-fluoro-N-[2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]ethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]ethyl]benzamide
PubChem CID103598424
Molecular FormulaC19H18F2N2O3
Molecular Weight360.36 g/mol
Exact Mass360.13
IUPAC Name4-fluoro-N-[2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]ethyl]benzamide
SMILESCOc1ccc(C=CC(=O)NCCNC(=O)c2ccc(F)cc2)cc1F
InChIInChI=1S/C19H18F2N2O3/c1-26-17-8-2-13(12-16(17)21)3-9-18(24)22-10-11-23-19(25)14-4-6-15(20)7-5-14/h2-9,12H,10-11H2,1H3,(H,22,24)(H,23,25)
InChIKeyVSXAYBHIJWKYCW-UHFFFAOYSA-N
XLogP2.53
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 52.53
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-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 9210510
(E)-3-(3-fluoro-4-methoxyphenyl)-N-propylprop-2-enamide
CID 60666436
(Z)-3-(3-fluoro-4-methoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]prop-2-enamide
CID 97455101
3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]-2,2-dimethylpropanamide
CID 103597963
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 155559259
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
3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 898590
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[3-(1-phenylethoxy)propyl]prop-2-enamide
CID 24678076
[3-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] acetate
CID 108926980
ethyl [4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] carbonate
CID 108929880
N-(4-chlorophenyl)-4-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]butanamide
CID 55991203

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]ethyl]benzamide?
The IUPAC name of 4-fluoro-N-[2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]ethyl]benzamide (CID 103598424) is 4-fluoro-N-[2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]ethyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]ethyl]benzamide?
The canonical SMILES for 4-fluoro-N-[2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]ethyl]benzamide is COc1ccc(C=CC(=O)NCCNC(=O)c2ccc(F)cc2)cc1F.
What is the InChIKey of 4-fluoro-N-[2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]ethyl]benzamide?
The InChIKey is VSXAYBHIJWKYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O3/c1-26-17-8-2-13(12-16(17)21)3-9-18(24)22-10-11-23-19(25)14-4-6-15(20)7-5-14/h2-9,12H,10-11H2,1H3,(H,22,24)(H,23,25).
What are the key properties of 4-fluoro-N-[2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]ethyl]benzamide?
4-fluoro-N-[2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]ethyl]benzamide has a molecular weight of 360.36 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]ethyl]benzamide is sourced from PubChem (CID 103598424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).