4-fluoroaniline;methyl (E)-2-benzamido-3-(dimethylamino)prop-2-enoate;methyl (E)-2-benzamido-3-(4-fluoroanilino)prop-2-enoate

C36H37F2N5O6 — CID 158850152

IUPAC4-fluoroaniline;methyl (E)-2-benzamido-3-(dimethylamino)prop-2-enoate;methyl (E)-2-benzamido-3-(4-fluoroanilino)prop-2-enoate
SMILESCOC(=O)/C(=C\N(C)C)NC(=O)c1ccccc1.COC(=O)/C(=C\Nc1ccc(F)cc1)NC(=O)c1ccccc1.Nc1ccc(F)cc1
InChIInChI=1S/C17H15FN2O3.C13H16N2O3.C6H6FN/c1-23-17(22)15(11-19-14-9-7-13(18)8-10-14)20-16(21)12-5-3-2-4-6-12;1-15(2)9-11(13(17)18-3)14-12(16)10-7-5-4-6-8-10;7-5-1-3-6(8)4-2-5/h2-11,19H,1H3,(H,20,21);4-9H,1-3H3,(H,14,16);1-4H,8H2/b15-11+;11-9+;
InChIKeyIZIPBVODZMGBEO-OMGPPSQBSA-N
MW673.72 g/mol
LogP5.08
Rot. Bonds9

About 4-fluoroaniline;methyl (E)-2-benzamido-3-(dimethylamino)prop-2-enoate;methyl (E)-2-benzamido-3-(4-fluoroanilino)prop-2-enoate

4-fluoroaniline;methyl (E)-2-benzamido-3-(dimethylamino)prop-2-enoate;methyl (E)-2-benzamido-3-(4-fluoroanilino)prop-2-enoate (PubChem CID 158850152) has the molecular formula C36H37F2N5O6 and a molecular weight of 673.72 g/mol. Its IUPAC name is 4-fluoroaniline;methyl (E)-2-benzamido-3-(dimethylamino)prop-2-enoate;methyl (E)-2-benzamido-3-(4-fluoroanilino)prop-2-enoate.

Molecular Properties

Compound Name4-fluoroaniline;methyl (E)-2-benzamido-3-(dimethylamino)prop-2-enoate;methyl (E)-2-benzamido-3-(4-fluoroanilino)prop-2-enoate
PubChem CID158850152
Molecular FormulaC36H37F2N5O6
Molecular Weight673.72 g/mol
Exact Mass673.27
IUPAC Name4-fluoroaniline;methyl (E)-2-benzamido-3-(dimethylamino)prop-2-enoate;methyl (E)-2-benzamido-3-(4-fluoroanilino)prop-2-enoate
SMILESCOC(=O)/C(=C\N(C)C)NC(=O)c1ccccc1.COC(=O)/C(=C\Nc1ccc(F)cc1)NC(=O)c1ccccc1.Nc1ccc(F)cc1
InChIInChI=1S/C17H15FN2O3.C13H16N2O3.C6H6FN/c1-23-17(22)15(11-19-14-9-7-13(18)8-10-14)20-16(21)12-5-3-2-4-6-12;1-15(2)9-11(13(17)18-3)14-12(16)10-7-5-4-6-8-10;7-5-1-3-6(8)4-2-5/h2-11,19H,1H3,(H,20,21);4-9H,1-3H3,(H,14,16);1-4H,8H2/b15-11+;11-9+;
InChIKeyIZIPBVODZMGBEO-OMGPPSQBSA-N
XLogP5.08
TPSA152.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.72
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-aminoanilino)-2-benzamidoprop-2-enoate
CID 1486062
methyl (Z)-2-benzamido-3-(2-hydroxyanilino)prop-2-enoate
CID 14443750
methyl (E)-2-benzamido-3-(N-phenylanilino)prop-2-enoate
CID 66987424
methyl (E)-2-benzamido-3-[[6-(4-chlorophenyl)sulfanyl-3-pyridinyl]amino]prop-2-enoate
CID 2801441
N-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]benzamide
CID 12030798
methyl (E)-2-benzamido-3-[(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)amino]prop-2-enoate
CID 147672290
methyl (Z)-2-[(2-chlorobenzoyl)amino]-3-(dimethylamino)prop-2-enoate
CID 10540901
methyl 2-benzamido-4-methylpent-2-enoate
CID 71400450
methyl (E)-3-(dimethylamino)-2-(thiophene-2-carbonylamino)prop-2-enoate
CID 6116653
N-[(Z)-1-(3-chloro-4-fluoroanilino)-3-oxobut-1-en-2-yl]benzamide
CID 23247284
N-[(Z)-3-amino-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 7380729
diphenylmethanone;4-fluoroaniline
CID 174706224

Frequently Asked Questions

What is the IUPAC name of 4-fluoroaniline;methyl (E)-2-benzamido-3-(dimethylamino)prop-2-enoate;methyl (E)-2-benzamido-3-(4-fluoroanilino)prop-2-enoate?
The IUPAC name of 4-fluoroaniline;methyl (E)-2-benzamido-3-(dimethylamino)prop-2-enoate;methyl (E)-2-benzamido-3-(4-fluoroanilino)prop-2-enoate (CID 158850152) is 4-fluoroaniline;methyl (E)-2-benzamido-3-(dimethylamino)prop-2-enoate;methyl (E)-2-benzamido-3-(4-fluoroanilino)prop-2-enoate.
What is the SMILES notation for 4-fluoroaniline;methyl (E)-2-benzamido-3-(dimethylamino)prop-2-enoate;methyl (E)-2-benzamido-3-(4-fluoroanilino)prop-2-enoate?
The canonical SMILES for 4-fluoroaniline;methyl (E)-2-benzamido-3-(dimethylamino)prop-2-enoate;methyl (E)-2-benzamido-3-(4-fluoroanilino)prop-2-enoate is COC(=O)/C(=C\N(C)C)NC(=O)c1ccccc1.COC(=O)/C(=C\Nc1ccc(F)cc1)NC(=O)c1ccccc1.Nc1ccc(F)cc1.
What is the InChIKey of 4-fluoroaniline;methyl (E)-2-benzamido-3-(dimethylamino)prop-2-enoate;methyl (E)-2-benzamido-3-(4-fluoroanilino)prop-2-enoate?
The InChIKey is IZIPBVODZMGBEO-OMGPPSQBSA-N. The full InChI is InChI=1S/C17H15FN2O3.C13H16N2O3.C6H6FN/c1-23-17(22)15(11-19-14-9-7-13(18)8-10-14)20-16(21)12-5-3-2-4-6-12;1-15(2)9-11(13(17)18-3)14-12(16)10-7-5-4-6-8-10;7-5-1-3-6(8)4-2-5/h2-11,19H,1H3,(H,20,21);4-9H,1-3H3,(H,14,16);1-4H,8H2/b15-11+;11-9+;.
What are the key properties of 4-fluoroaniline;methyl (E)-2-benzamido-3-(dimethylamino)prop-2-enoate;methyl (E)-2-benzamido-3-(4-fluoroanilino)prop-2-enoate?
4-fluoroaniline;methyl (E)-2-benzamido-3-(dimethylamino)prop-2-enoate;methyl (E)-2-benzamido-3-(4-fluoroanilino)prop-2-enoate has a molecular weight of 673.72 g/mol, XLogP of 5.08, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoroaniline;methyl (E)-2-benzamido-3-(dimethylamino)prop-2-enoate;methyl (E)-2-benzamido-3-(4-fluoroanilino)prop-2-enoate is sourced from PubChem (CID 158850152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).