(E)-N-(5-acetyl-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide

C18H16FNO3 — CID 94763117

IUPAC(E)-N-(5-acetyl-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
SMILESCOc1ccc(C(C)=O)cc1NC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C18H16FNO3/c1-12(21)14-6-9-17(23-2)16(11-14)20-18(22)10-5-13-3-7-15(19)8-4-13/h3-11H,1-2H3,(H,20,22)/b10-5+
InChIKeyDNLBUKTUUFEWET-BJMVGYQFSA-N
MW313.33 g/mol
LogP3.69
Rot. Bonds5

About (E)-N-(5-acetyl-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide

(E)-N-(5-acetyl-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 94763117) has the molecular formula C18H16FNO3 and a molecular weight of 313.33 g/mol. Its IUPAC name is (E)-N-(5-acetyl-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-acetyl-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
PubChem CID94763117
Molecular FormulaC18H16FNO3
Molecular Weight313.33 g/mol
Exact Mass313.11
IUPAC Name(E)-N-(5-acetyl-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
SMILESCOc1ccc(C(C)=O)cc1NC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C18H16FNO3/c1-12(21)14-6-9-17(23-2)16(11-14)20-18(22)10-5-13-3-7-15(19)8-4-13/h3-11H,1-2H3,(H,20,22)/b10-5+
InChIKeyDNLBUKTUUFEWET-BJMVGYQFSA-N
XLogP3.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-bromo-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 76890361
3-(4-fluorophenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 4047659
(E)-N-[2,3-dimethoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 90676913
(E)-3-(4-fluorophenyl)-N-[4-[4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide
CID 6108914
(E)-N-[3-[(2-aminoacetyl)amino]-4-methoxyphenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 39185996
(E)-N-(2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 875420
methyl 4-[3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]benzoate
CID 3402722
methyl 4-[(E)-3-(5-chloro-2-methoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 40627752
4-methoxy-N,N-dimethyl-3-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzamide
CID 60537517
(E)-3-(4-fluorophenyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 30393885
(E)-3-(3-amino-4-fluorophenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 39423073
(E)-N-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 155816075

Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-acetyl-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(5-acetyl-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide (CID 94763117) is (E)-N-(5-acetyl-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(5-acetyl-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(5-acetyl-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide is COc1ccc(C(C)=O)cc1NC(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of (E)-N-(5-acetyl-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is DNLBUKTUUFEWET-BJMVGYQFSA-N. The full InChI is InChI=1S/C18H16FNO3/c1-12(21)14-6-9-17(23-2)16(11-14)20-18(22)10-5-13-3-7-15(19)8-4-13/h3-11H,1-2H3,(H,20,22)/b10-5+.
What are the key properties of (E)-N-(5-acetyl-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-(5-acetyl-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 313.33 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-acetyl-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 94763117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).