2-[[(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-(4-methoxy-3-morpholin-4-ylphenyl)prop-2-enoyl]amino]benzoic acid

C38H36BrN3O9 — CID 160975961

IUPAC2-[[(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-(4-methoxy-3-morpholin-4-ylphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1Br.COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1N1CCOCC1
InChIInChI=1S/C21H22N2O5.C17H14BrNO4/c1-27-19-8-6-15(14-18(19)23-10-12-28-13-11-23)7-9-20(24)22-17-5-3-2-4-16(17)21(25)26;1-23-15-8-6-11(10-13(15)18)7-9-16(20)19-14-5-3-2-4-12(14)17(21)22/h2-9,14H,10-13H2,1H3,(H,22,24)(H,25,26);2-10H,1H3,(H,19,20)(H,21,22)/b2*9-7+
InChIKeySYWFFLZIWGLUBG-ADRHZMIWSA-N
MW758.62 g/mol
LogP6.69
Rot. Bonds11

About 2-[[(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-(4-methoxy-3-morpholin-4-ylphenyl)prop-2-enoyl]amino]benzoic acid

2-[[(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-(4-methoxy-3-morpholin-4-ylphenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 160975961) has the molecular formula C38H36BrN3O9 and a molecular weight of 758.62 g/mol. Its IUPAC name is 2-[[(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-(4-methoxy-3-morpholin-4-ylphenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-(4-methoxy-3-morpholin-4-ylphenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID160975961
Molecular FormulaC38H36BrN3O9
Molecular Weight758.62 g/mol
Exact Mass757.16
IUPAC Name2-[[(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-(4-methoxy-3-morpholin-4-ylphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1Br.COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1N1CCOCC1
InChIInChI=1S/C21H22N2O5.C17H14BrNO4/c1-27-19-8-6-15(14-18(19)23-10-12-28-13-11-23)7-9-20(24)22-17-5-3-2-4-16(17)21(25)26;1-23-15-8-6-11(10-13(15)18)7-9-16(20)19-14-5-3-2-4-12(14)17(21)22/h2-9,14H,10-13H2,1H3,(H,22,24)(H,25,26);2-10H,1H3,(H,19,20)(H,21,22)/b2*9-7+
InChIKeySYWFFLZIWGLUBG-ADRHZMIWSA-N
XLogP6.69
TPSA163.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.62
LogP ≤ 56.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-(4-methoxy-3-morpholin-4-ylphenyl)prop-2-enoyl]amino]benzoic acid with MolForge

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Related Compounds

(E)-N-(2-morpholin-4-ylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7922277
(E)-3-(3-bromo-4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 1183443
3-(3,4-dimethoxyphenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 4933224
3-(3,4-diethoxyphenyl)-N-(2-morpholin-4-ylphenyl)prop-2-enamide
CID 78780835
2-[[(E)-3-(3-methoxy-4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 175283840
3-(3-bromo-4-methoxyphenyl)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 5099183
2-[[(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 67889721
5-[(E)-3-(2-carboxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenolate;piperidin-1-ium
CID 54692122
(E)-N-(2-morpholin-4-ylphenyl)-3-phenylprop-2-enamide
CID 6253583
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(piperidine-1-carbonyl)phenyl]prop-2-enamide
CID 6234232
2-[[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 89064883
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(5-bromo-2-morpholin-4-ylphenyl)prop-2-enamide
CID 55432822

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-(4-methoxy-3-morpholin-4-ylphenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-[[(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-(4-methoxy-3-morpholin-4-ylphenyl)prop-2-enoyl]amino]benzoic acid (CID 160975961) is 2-[[(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-(4-methoxy-3-morpholin-4-ylphenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-(4-methoxy-3-morpholin-4-ylphenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-(4-methoxy-3-morpholin-4-ylphenyl)prop-2-enoyl]amino]benzoic acid is COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1Br.COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1N1CCOCC1.
What is the InChIKey of 2-[[(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-(4-methoxy-3-morpholin-4-ylphenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is SYWFFLZIWGLUBG-ADRHZMIWSA-N. The full InChI is InChI=1S/C21H22N2O5.C17H14BrNO4/c1-27-19-8-6-15(14-18(19)23-10-12-28-13-11-23)7-9-20(24)22-17-5-3-2-4-16(17)21(25)26;1-23-15-8-6-11(10-13(15)18)7-9-16(20)19-14-5-3-2-4-12(14)17(21)22/h2-9,14H,10-13H2,1H3,(H,22,24)(H,25,26);2-10H,1H3,(H,19,20)(H,21,22)/b2*9-7+.
What are the key properties of 2-[[(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-(4-methoxy-3-morpholin-4-ylphenyl)prop-2-enoyl]amino]benzoic acid?
2-[[(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-(4-methoxy-3-morpholin-4-ylphenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 758.62 g/mol, XLogP of 6.69, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-(4-methoxy-3-morpholin-4-ylphenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 160975961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).