methyl 3-[(3-fluoro-2-phenylmethoxybenzoyl)amino]but-2-enoate

C19H18FNO4 — CID 76598642

IUPACmethyl 3-[(3-fluoro-2-phenylmethoxybenzoyl)amino]but-2-enoate
SMILESCOC(=O)C=C(C)NC(=O)c1cccc(F)c1OCc1ccccc1
InChIInChI=1S/C19H18FNO4/c1-13(11-17(22)24-2)21-19(23)15-9-6-10-16(20)18(15)25-12-14-7-4-3-5-8-14/h3-11H,12H2,1-2H3,(H,21,23)
InChIKeyCVCFRIDEJOAEAO-UHFFFAOYSA-N
MW343.35 g/mol
LogP3.21
Rot. Bonds6

About methyl 3-[(3-fluoro-2-phenylmethoxybenzoyl)amino]but-2-enoate

methyl 3-[(3-fluoro-2-phenylmethoxybenzoyl)amino]but-2-enoate (PubChem CID 76598642) has the molecular formula C19H18FNO4 and a molecular weight of 343.35 g/mol. Its IUPAC name is methyl 3-[(3-fluoro-2-phenylmethoxybenzoyl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl 3-[(3-fluoro-2-phenylmethoxybenzoyl)amino]but-2-enoate
PubChem CID76598642
Molecular FormulaC19H18FNO4
Molecular Weight343.35 g/mol
Exact Mass343.12
IUPAC Namemethyl 3-[(3-fluoro-2-phenylmethoxybenzoyl)amino]but-2-enoate
SMILESCOC(=O)C=C(C)NC(=O)c1cccc(F)c1OCc1ccccc1
InChIInChI=1S/C19H18FNO4/c1-13(11-17(22)24-2)21-19(23)15-9-6-10-16(20)18(15)25-12-14-7-4-3-5-8-14/h3-11H,12H2,1-2H3,(H,21,23)
InChIKeyCVCFRIDEJOAEAO-UHFFFAOYSA-N
XLogP3.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-3-(2,3-difluorophenyl)-3-hydroxyprop-2-enoate
CID 82017652
(3-fluoro-2-phenylmethoxyphenyl) acetate
CID 10491566
benzyl (Z)-3-acetamidobut-2-enoate
CID 11031773
N-[(3-fluoro-2-phenylmethoxyphenyl)methyl]-2-methylpropan-2-amine
CID 112610717
N-[(3-fluoro-2-phenylmethoxyphenyl)methyl]-2-methoxyethanamine
CID 112610838
methyl 5-chloro-3-fluoro-2-phenylmethoxybenzoate
CID 164895372
3-fluoro-2-(2-methoxyethoxy)benzoic acid
CID 62650952
ethyl (E)-3-[(2-methylbenzoyl)amino]but-2-enoate
CID 6119204
2-[(3-chlorophenyl)methoxy]-3-fluorobenzoic acid
CID 65124992
methyl 3-(2-oxopropyl)-2-phenylmethoxybenzoate
CID 13255232
methyl (Z)-3-(2,6-difluoroanilino)but-2-enoate;methyl 3-oxobutanoate
CID 158701890
methyl 2-[2-[2,3-bis(phenylmethoxy)benzoyl]hydrazinyl]acetate
CID 138654400

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-fluoro-2-phenylmethoxybenzoyl)amino]but-2-enoate?
The IUPAC name of methyl 3-[(3-fluoro-2-phenylmethoxybenzoyl)amino]but-2-enoate (CID 76598642) is methyl 3-[(3-fluoro-2-phenylmethoxybenzoyl)amino]but-2-enoate.
What is the SMILES notation for methyl 3-[(3-fluoro-2-phenylmethoxybenzoyl)amino]but-2-enoate?
The canonical SMILES for methyl 3-[(3-fluoro-2-phenylmethoxybenzoyl)amino]but-2-enoate is COC(=O)C=C(C)NC(=O)c1cccc(F)c1OCc1ccccc1.
What is the InChIKey of methyl 3-[(3-fluoro-2-phenylmethoxybenzoyl)amino]but-2-enoate?
The InChIKey is CVCFRIDEJOAEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO4/c1-13(11-17(22)24-2)21-19(23)15-9-6-10-16(20)18(15)25-12-14-7-4-3-5-8-14/h3-11H,12H2,1-2H3,(H,21,23).
What are the key properties of methyl 3-[(3-fluoro-2-phenylmethoxybenzoyl)amino]but-2-enoate?
methyl 3-[(3-fluoro-2-phenylmethoxybenzoyl)amino]but-2-enoate has a molecular weight of 343.35 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-fluoro-2-phenylmethoxybenzoyl)amino]but-2-enoate is sourced from PubChem (CID 76598642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).