(E)-2-benzamido-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoic acid

C17H13Br2NO4 — CID 6209846

IUPAC(E)-2-benzamido-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoic acid
SMILESCOc1c(Br)cc(Br)cc1/C=C(/NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C17H13Br2NO4/c1-24-15-11(7-12(18)9-13(15)19)8-14(17(22)23)20-16(21)10-5-3-2-4-6-10/h2-9H,1H3,(H,20,21)(H,22,23)/b14-8+
InChIKeyJTAUOESINRDOBZ-RIYZIHGNSA-N
MW455.10 g/mol
LogP4.08
Rot. Bonds5

About (E)-2-benzamido-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoic acid

(E)-2-benzamido-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoic acid (PubChem CID 6209846) has the molecular formula C17H13Br2NO4 and a molecular weight of 455.10 g/mol. Its IUPAC name is (E)-2-benzamido-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-benzamido-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoic acid
PubChem CID6209846
Molecular FormulaC17H13Br2NO4
Molecular Weight455.10 g/mol
Exact Mass452.92
IUPAC Name(E)-2-benzamido-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoic acid
SMILESCOc1c(Br)cc(Br)cc1/C=C(/NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C17H13Br2NO4/c1-24-15-11(7-12(18)9-13(15)19)8-14(17(22)23)20-16(21)10-5-3-2-4-6-10/h2-9H,1H3,(H,20,21)(H,22,23)/b14-8+
InChIKeyJTAUOESINRDOBZ-RIYZIHGNSA-N
XLogP4.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.10
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3,5-dibromo-2-methoxyphenyl)-2-phenylprop-2-enoic acid
CID 43169992
N-[(2Z,4E)-1-[(2E)-2-[(3,5-dibromo-2-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 5342136
1,5-dibromo-2-methoxy-3-(2-nitro-2-phenylethenyl)benzene
CID 76996151
2-benzamido-3-naphthalen-1-ylprop-2-enoic acid
CID 1099149
2-benzamido-3-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 4768829
(E)-2-benzamido-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 6209896
(E)-2-benzamidobut-2-enoic acid
CID 15472529
(Z)-3-(3-bromo-5-chloro-2-methoxyphenyl)-2-phenylprop-2-enoic acid
CID 20984248
(E)-2-benzamido-3-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 6210203
2-benzamido-3-[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4769018
(E)-2-benzamido-3-(4-bromo-3-nitrophenyl)prop-2-enoic acid
CID 6209892
(E)-2-benzamido-3-(2,4-dimethoxy-6-methylphenyl)prop-2-enoic acid
CID 45049758

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzamido-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-benzamido-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoic acid (CID 6209846) is (E)-2-benzamido-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-benzamido-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-benzamido-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoic acid is COc1c(Br)cc(Br)cc1/C=C(/NC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (E)-2-benzamido-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoic acid?
The InChIKey is JTAUOESINRDOBZ-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H13Br2NO4/c1-24-15-11(7-12(18)9-13(15)19)8-14(17(22)23)20-16(21)10-5-3-2-4-6-10/h2-9H,1H3,(H,20,21)(H,22,23)/b14-8+.
What are the key properties of (E)-2-benzamido-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoic acid?
(E)-2-benzamido-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoic acid has a molecular weight of 455.10 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzamido-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 6209846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).