(E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-pyridin-2-ylprop-2-enoic acid

C23H18BrN3O5 — CID 23560608

IUPAC(E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-pyridin-2-ylprop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccccn1)NC(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Br
InChIInChI=1S/C23H18BrN3O5/c24-19-11-15(21(29)26-13-14-4-3-6-17(28)10-14)7-8-18(19)22(30)27-20(23(31)32)12-16-5-1-2-9-25-16/h1-12,28H,13H2,(H,26,29)(H,27,30)(H,31,32)/b20-12+
InChIKeyYVAPRXDUAPMMAJ-UDWIEESQSA-N
MW496.32 g/mol
LogP3.34
Rot. Bonds7

About (E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-pyridin-2-ylprop-2-enoic acid

(E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-pyridin-2-ylprop-2-enoic acid (PubChem CID 23560608) has the molecular formula C23H18BrN3O5 and a molecular weight of 496.32 g/mol. Its IUPAC name is (E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-pyridin-2-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-pyridin-2-ylprop-2-enoic acid
PubChem CID23560608
Molecular FormulaC23H18BrN3O5
Molecular Weight496.32 g/mol
Exact Mass495.04
IUPAC Name(E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-pyridin-2-ylprop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccccn1)NC(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Br
InChIInChI=1S/C23H18BrN3O5/c24-19-11-15(21(29)26-13-14-4-3-6-17(28)10-14)7-8-18(19)22(30)27-20(23(31)32)12-16-5-1-2-9-25-16/h1-12,28H,13H2,(H,26,29)(H,27,30)(H,31,32)/b20-12+
InChIKeyYVAPRXDUAPMMAJ-UDWIEESQSA-N
XLogP3.34
TPSA128.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.32
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-phenylprop-2-enoic acid
CID 70030223
(Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-naphthalen-1-ylprop-2-enoic acid
CID 59038435
(E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid
CID 23560605
(Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(1-trityl-1,2,4-triazol-3-yl)prop-2-enoic acid
CID 70033848
2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2-thiophen-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 74062759
(Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate
CID 59038374
2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]-3-quinolin-3-ylprop-2-enoic acid
CID 70028015
(Z)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]-3-quinolin-3-ylprop-2-enoic acid
CID 23560661
2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 70028328
methyl (Z)-3-(1-benzothiophen-3-yl)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoate
CID 59038378
2-bromo-4-N-[(3-hydroxyphenyl)methyl]-1-N-(3-quinolin-2-ylprop-1-en-2-yl)benzene-1,4-dicarboxamide
CID 141037805
3-(6-chloro-1,3-benzodioxol-5-yl)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoic acid
CID 70030291

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-pyridin-2-ylprop-2-enoic acid?
The IUPAC name of (E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-pyridin-2-ylprop-2-enoic acid (CID 23560608) is (E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-pyridin-2-ylprop-2-enoic acid.
What is the SMILES notation for (E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-pyridin-2-ylprop-2-enoic acid?
The canonical SMILES for (E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-pyridin-2-ylprop-2-enoic acid is O=C(O)/C(=C\c1ccccn1)NC(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Br.
What is the InChIKey of (E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-pyridin-2-ylprop-2-enoic acid?
The InChIKey is YVAPRXDUAPMMAJ-UDWIEESQSA-N. The full InChI is InChI=1S/C23H18BrN3O5/c24-19-11-15(21(29)26-13-14-4-3-6-17(28)10-14)7-8-18(19)22(30)27-20(23(31)32)12-16-5-1-2-9-25-16/h1-12,28H,13H2,(H,26,29)(H,27,30)(H,31,32)/b20-12+.
What are the key properties of (E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-pyridin-2-ylprop-2-enoic acid?
(E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-pyridin-2-ylprop-2-enoic acid has a molecular weight of 496.32 g/mol, XLogP of 3.34, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-pyridin-2-ylprop-2-enoic acid is sourced from PubChem (CID 23560608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).