(3-carbamoylphenyl)methyl 3-(4-fluorophenyl)prop-2-enoate

C17H14FNO3 — CID 76861544

IUPAC(3-carbamoylphenyl)methyl 3-(4-fluorophenyl)prop-2-enoate
SMILESNC(=O)c1cccc(COC(=O)C=Cc2ccc(F)cc2)c1
InChIInChI=1S/C17H14FNO3/c18-15-7-4-12(5-8-15)6-9-16(20)22-11-13-2-1-3-14(10-13)17(19)21/h1-10H,11H2,(H2,19,21)
InChIKeyVBSANOPZBOJJGO-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.68
Rot. Bonds5

About (3-carbamoylphenyl)methyl 3-(4-fluorophenyl)prop-2-enoate

(3-carbamoylphenyl)methyl 3-(4-fluorophenyl)prop-2-enoate (PubChem CID 76861544) has the molecular formula C17H14FNO3 and a molecular weight of 299.30 g/mol. Its IUPAC name is (3-carbamoylphenyl)methyl 3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(3-carbamoylphenyl)methyl 3-(4-fluorophenyl)prop-2-enoate
PubChem CID76861544
Molecular FormulaC17H14FNO3
Molecular Weight299.30 g/mol
Exact Mass299.10
IUPAC Name(3-carbamoylphenyl)methyl 3-(4-fluorophenyl)prop-2-enoate
SMILESNC(=O)c1cccc(COC(=O)C=Cc2ccc(F)cc2)c1
InChIInChI=1S/C17H14FNO3/c18-15-7-4-12(5-8-15)6-9-16(20)22-11-13-2-1-3-14(10-13)17(19)21/h1-10H,11H2,(H2,19,21)
InChIKeyVBSANOPZBOJJGO-UHFFFAOYSA-N
XLogP2.68
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.68
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-[(4-fluorophenoxy)methyl]benzamide
CID 47027867
(4-fluorophenyl)methyl (E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate
CID 38816541
(3-carbamoylphenyl)methyl 3-(4-fluorophenyl)butanoate
CID 60541514
(3-bromophenyl)methyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 7574735
(3-fluorophenyl)methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7622453
benzyl (E)-3-(4-acetylphenyl)prop-2-enoate
CID 132608073
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552357
(3-carbamoylphenyl)methyl 2-ethylbutanoate
CID 60562017
(E)-3-[4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 22476623
3-[(4-fluorophenyl)methoxy]benzamide
CID 18354605
[(E)-3-(4-fluorophenyl)prop-2-enoyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 11726774
(4-fluorophenyl)methyl 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 3526396

Frequently Asked Questions

What is the IUPAC name of (3-carbamoylphenyl)methyl 3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of (3-carbamoylphenyl)methyl 3-(4-fluorophenyl)prop-2-enoate (CID 76861544) is (3-carbamoylphenyl)methyl 3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for (3-carbamoylphenyl)methyl 3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for (3-carbamoylphenyl)methyl 3-(4-fluorophenyl)prop-2-enoate is NC(=O)c1cccc(COC(=O)C=Cc2ccc(F)cc2)c1.
What is the InChIKey of (3-carbamoylphenyl)methyl 3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is VBSANOPZBOJJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO3/c18-15-7-4-12(5-8-15)6-9-16(20)22-11-13-2-1-3-14(10-13)17(19)21/h1-10H,11H2,(H2,19,21).
What are the key properties of (3-carbamoylphenyl)methyl 3-(4-fluorophenyl)prop-2-enoate?
(3-carbamoylphenyl)methyl 3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 299.30 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoylphenyl)methyl 3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 76861544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).