(4-fluorophenyl)methyl (E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate

C18H16FNO3 — CID 38816541

IUPAC(4-fluorophenyl)methyl (E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate
SMILESCNC(=O)c1ccc(/C=C/C(=O)OCc2ccc(F)cc2)cc1
InChIInChI=1S/C18H16FNO3/c1-20-18(22)15-7-2-13(3-8-15)6-11-17(21)23-12-14-4-9-16(19)10-5-14/h2-11H,12H2,1H3,(H,20,22)/b11-6+
InChIKeyKNKXGHNGJPGWKG-IZZDOVSWSA-N
MW313.33 g/mol
LogP2.94
Rot. Bonds5

About (4-fluorophenyl)methyl (E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate

(4-fluorophenyl)methyl (E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate (PubChem CID 38816541) has the molecular formula C18H16FNO3 and a molecular weight of 313.33 g/mol. Its IUPAC name is (4-fluorophenyl)methyl (E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl (E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate
PubChem CID38816541
Molecular FormulaC18H16FNO3
Molecular Weight313.33 g/mol
Exact Mass313.11
IUPAC Name(4-fluorophenyl)methyl (E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate
SMILESCNC(=O)c1ccc(/C=C/C(=O)OCc2ccc(F)cc2)cc1
InChIInChI=1S/C18H16FNO3/c1-20-18(22)15-7-2-13(3-8-15)6-11-17(21)23-12-14-4-9-16(19)10-5-14/h2-11H,12H2,1H3,(H,20,22)/b11-6+
InChIKeyKNKXGHNGJPGWKG-IZZDOVSWSA-N
XLogP2.94
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 ≤ 52.94
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

(3-carbamoylphenyl)methyl 3-(4-fluorophenyl)prop-2-enoate
CID 76861544
benzyl (E)-3-(4-acetylphenyl)prop-2-enoate
CID 132608073
methyl 4-[3-[4-(difluoromethoxy)phenyl]prop-2-enoyloxymethyl]benzoate
CID 3503930
[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl 3-(4-fluorophenyl)prop-2-enoate
CID 123748155
(4-fluorophenyl)methyl 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 3526396
methyl 4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxymethyl]benzoate
CID 2367094
[2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate
CID 38816941
benzyl (E)-3-(4-tert-butylphenyl)prop-2-enoate
CID 67918730
(4-cyanophenyl)methyl 3-(4-methylphenyl)prop-2-enoate
CID 3898761
[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 16520420
N-methyl-4-[3-oxo-3-[[4-(propan-2-yloxymethyl)phenyl]methylamino]prop-1-enyl]benzamide
CID 76863712
(4-chlorophenyl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 14204374

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl (E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate?
The IUPAC name of (4-fluorophenyl)methyl (E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate (CID 38816541) is (4-fluorophenyl)methyl (E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for (4-fluorophenyl)methyl (E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate?
The canonical SMILES for (4-fluorophenyl)methyl (E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate is CNC(=O)c1ccc(/C=C/C(=O)OCc2ccc(F)cc2)cc1.
What is the InChIKey of (4-fluorophenyl)methyl (E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate?
The InChIKey is KNKXGHNGJPGWKG-IZZDOVSWSA-N. The full InChI is InChI=1S/C18H16FNO3/c1-20-18(22)15-7-2-13(3-8-15)6-11-17(21)23-12-14-4-9-16(19)10-5-14/h2-11H,12H2,1H3,(H,20,22)/b11-6+.
What are the key properties of (4-fluorophenyl)methyl (E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate?
(4-fluorophenyl)methyl (E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate has a molecular weight of 313.33 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl (E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 38816541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).