methyl (E)-2-benzamido-3-[(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)amino]prop-2-enoate

C18H19FN2O3 — CID 147672290

IUPACmethyl (E)-2-benzamido-3-[(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)amino]prop-2-enoate
SMILESCOC(=O)/C(=C\NC1=CC=C(F)CC1C)NC(=O)c1ccccc1
InChIInChI=1S/C18H19FN2O3/c1-12-10-14(19)8-9-15(12)20-11-16(18(23)24-2)21-17(22)13-6-4-3-5-7-13/h3-9,11-12,20H,10H2,1-2H3,(H,21,22)/b16-11+
InChIKeyGNLZWEZEEQNEDB-LFIBNONCSA-N
MW330.36 g/mol
LogP2.80
Rot. Bonds5

About methyl (E)-2-benzamido-3-[(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)amino]prop-2-enoate

methyl (E)-2-benzamido-3-[(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)amino]prop-2-enoate (PubChem CID 147672290) has the molecular formula C18H19FN2O3 and a molecular weight of 330.36 g/mol. Its IUPAC name is methyl (E)-2-benzamido-3-[(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-benzamido-3-[(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)amino]prop-2-enoate
PubChem CID147672290
Molecular FormulaC18H19FN2O3
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Namemethyl (E)-2-benzamido-3-[(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)amino]prop-2-enoate
SMILESCOC(=O)/C(=C\NC1=CC=C(F)CC1C)NC(=O)c1ccccc1
InChIInChI=1S/C18H19FN2O3/c1-12-10-14(19)8-9-15(12)20-11-16(18(23)24-2)21-17(22)13-6-4-3-5-7-13/h3-9,11-12,20H,10H2,1-2H3,(H,21,22)/b16-11+
InChIKeyGNLZWEZEEQNEDB-LFIBNONCSA-N
XLogP2.80
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.80
H-Bond Donors ≤ 52
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)-2-benzamido-3-(2-hydroxyanilino)prop-2-enoate
CID 14443750
methyl 3-(2-aminoanilino)-2-benzamidoprop-2-enoate
CID 1486062
4-fluoroaniline;methyl (E)-2-benzamido-3-(dimethylamino)prop-2-enoate;methyl (E)-2-benzamido-3-(4-fluoroanilino)prop-2-enoate
CID 158850152
methyl 2-benzamido-4-methylpent-2-enoate
CID 71400450
methyl (E)-2-benzamido-3-(N-phenylanilino)prop-2-enoate
CID 66987424
methyl (Z)-2-(2-benzamidoprop-2-enoylamino)-3-methoxyprop-2-enoate
CID 56971299
methyl (E)-2-benzamido-3-[[6-(4-chlorophenyl)sulfanyl-3-pyridinyl]amino]prop-2-enoate
CID 2801441
methyl (E)-2-benzamido-3-[(2-oxobenzo[h]chromen-3-yl)amino]prop-2-enoate
CID 10093206
methyl 2-benzamido-3-(2-chlorocyclopenten-1-yl)prop-2-enoate
CID 77292704
dimethyl (6Z)-2,7-dibenzamidoocta-2,4,6-trienedioate;2,2-dimethylpropane;methyl (2Z)-2-benzamido-5-methylhexa-2,4-dienoate
CID 158516534
dimethyl (2Z,4Z)-2-benzamido-5-phenacylhexa-2,4-dienedioate
CID 59187976
methyl (Z)-2-benzamido-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 13180771

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-benzamido-3-[(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)amino]prop-2-enoate?
The IUPAC name of methyl (E)-2-benzamido-3-[(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)amino]prop-2-enoate (CID 147672290) is methyl (E)-2-benzamido-3-[(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)amino]prop-2-enoate.
What is the SMILES notation for methyl (E)-2-benzamido-3-[(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)amino]prop-2-enoate?
The canonical SMILES for methyl (E)-2-benzamido-3-[(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)amino]prop-2-enoate is COC(=O)/C(=C\NC1=CC=C(F)CC1C)NC(=O)c1ccccc1.
What is the InChIKey of methyl (E)-2-benzamido-3-[(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)amino]prop-2-enoate?
The InChIKey is GNLZWEZEEQNEDB-LFIBNONCSA-N. The full InChI is InChI=1S/C18H19FN2O3/c1-12-10-14(19)8-9-15(12)20-11-16(18(23)24-2)21-17(22)13-6-4-3-5-7-13/h3-9,11-12,20H,10H2,1-2H3,(H,21,22)/b16-11+.
What are the key properties of methyl (E)-2-benzamido-3-[(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)amino]prop-2-enoate?
methyl (E)-2-benzamido-3-[(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)amino]prop-2-enoate has a molecular weight of 330.36 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-benzamido-3-[(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)amino]prop-2-enoate is sourced from PubChem (CID 147672290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).