methyl 5-bromo-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate

C17H13BrClNO3 — CID 19168705

IUPACmethyl 5-bromo-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1cc(Br)ccc1NC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C17H13BrClNO3/c1-23-17(22)14-10-12(18)5-8-15(14)20-16(21)9-4-11-2-6-13(19)7-3-11/h2-10H,1H3,(H,20,21)/b9-4+
InChIKeyJRDSFQFWCCCCNB-RUDMXATFSA-N
MW394.65 g/mol
LogP4.54
Rot. Bonds4

About methyl 5-bromo-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate

methyl 5-bromo-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate (PubChem CID 19168705) has the molecular formula C17H13BrClNO3 and a molecular weight of 394.65 g/mol. Its IUPAC name is methyl 5-bromo-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate
PubChem CID19168705
Molecular FormulaC17H13BrClNO3
Molecular Weight394.65 g/mol
Exact Mass392.98
IUPAC Namemethyl 5-bromo-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1cc(Br)ccc1NC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C17H13BrClNO3/c1-23-17(22)14-10-12(18)5-8-15(14)20-16(21)9-4-11-2-6-13(19)7-3-11/h2-10H,1H3,(H,20,21)/b9-4+
InChIKeyJRDSFQFWCCCCNB-RUDMXATFSA-N
XLogP4.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.65
LogP ≤ 54.54
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

methyl 5-bromo-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate
CID 19168703
methyl 5-bromo-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19168701
methyl 2-[3-(3-bromophenyl)prop-2-enoylamino]-5-chlorobenzoate
CID 66680219
methyl 5-bromo-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoate
CID 5090353
N-(5-bromo-2-methoxyphenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 76890359
(E)-3-(4-bromophenyl)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 1290272
methyl 5-bromo-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
CID 8001465
5-bromo-2-(3-phenylprop-2-enoylamino)benzoic acid
CID 72738376
2-[3-(4-bromophenyl)prop-2-enoylamino]-4-chlorobenzoic acid
CID 54565649
(E)-N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2248694
(E)-N-(4-bromo-2-chlorophenyl)-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 26705873
methyl 4-[(E)-3-(5-chloro-2-methoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 40627752

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 5-bromo-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate (CID 19168705) is methyl 5-bromo-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 5-bromo-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 5-bromo-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate is COC(=O)c1cc(Br)ccc1NC(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of methyl 5-bromo-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is JRDSFQFWCCCCNB-RUDMXATFSA-N. The full InChI is InChI=1S/C17H13BrClNO3/c1-23-17(22)14-10-12(18)5-8-15(14)20-16(21)9-4-11-2-6-13(19)7-3-11/h2-10H,1H3,(H,20,21)/b9-4+.
What are the key properties of methyl 5-bromo-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate?
methyl 5-bromo-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 394.65 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 19168705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).