[2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]quinolin-3-yl] prop-2-enoate

C27H20BrN3O5 — CID 174403037

IUPAC[2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]quinolin-3-yl] prop-2-enoate
SMILESC=CC(=O)Oc1cc2ccccc2nc1NC(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Br
InChIInChI=1S/C27H20BrN3O5/c1-2-24(33)36-23-14-17-7-3-4-9-22(17)30-25(23)31-27(35)20-11-10-18(13-21(20)28)26(34)29-15-16-6-5-8-19(32)12-16/h2-14,32H,1,15H2,(H,29,34)(H,30,31,35)
InChIKeyKSGPLYBFDIAWFD-UHFFFAOYSA-N
MW546.38 g/mol
LogP4.98
Rot. Bonds7

About [2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]quinolin-3-yl] prop-2-enoate

[2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]quinolin-3-yl] prop-2-enoate (PubChem CID 174403037) has the molecular formula C27H20BrN3O5 and a molecular weight of 546.38 g/mol. Its IUPAC name is [2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]quinolin-3-yl] prop-2-enoate.

Molecular Properties

Compound Name[2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]quinolin-3-yl] prop-2-enoate
PubChem CID174403037
Molecular FormulaC27H20BrN3O5
Molecular Weight546.38 g/mol
Exact Mass545.06
IUPAC Name[2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]quinolin-3-yl] prop-2-enoate
SMILESC=CC(=O)Oc1cc2ccccc2nc1NC(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Br
InChIInChI=1S/C27H20BrN3O5/c1-2-24(33)36-23-14-17-7-3-4-9-22(17)30-25(23)31-27(35)20-11-10-18(13-21(20)28)26(34)29-15-16-6-5-8-19(32)12-16/h2-14,32H,1,15H2,(H,29,34)(H,30,31,35)
InChIKeyKSGPLYBFDIAWFD-UHFFFAOYSA-N
XLogP4.98
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.38
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[[2-bromo-4-(1H-indol-6-ylmethylcarbamoyl)benzoyl]amino]quinolin-3-yl] prop-2-enoate
CID 174403780
[2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]furan-3-yl] prop-2-enoate
CID 174418203
[2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]thiophen-3-yl] prop-2-enoate
CID 174404285
2-bromo-4-N-[(3-hydroxyphenyl)methyl]-1-N-(3-quinolin-2-ylprop-1-en-2-yl)benzene-1,4-dicarboxamide
CID 141037805
(Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-naphthalen-1-ylprop-2-enoic acid
CID 59038435
2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-phenylprop-2-enoic acid
CID 70030223
(E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-pyridin-2-ylprop-2-enoic acid
CID 23560608
methyl (Z)-3-(1-benzothiophen-3-yl)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoate
CID 59038378
(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
(E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid
CID 23560605

Frequently Asked Questions

What is the IUPAC name of [2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]quinolin-3-yl] prop-2-enoate?
The IUPAC name of [2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]quinolin-3-yl] prop-2-enoate (CID 174403037) is [2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]quinolin-3-yl] prop-2-enoate.
What is the SMILES notation for [2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]quinolin-3-yl] prop-2-enoate?
The canonical SMILES for [2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]quinolin-3-yl] prop-2-enoate is C=CC(=O)Oc1cc2ccccc2nc1NC(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Br.
What is the InChIKey of [2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]quinolin-3-yl] prop-2-enoate?
The InChIKey is KSGPLYBFDIAWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrN3O5/c1-2-24(33)36-23-14-17-7-3-4-9-22(17)30-25(23)31-27(35)20-11-10-18(13-21(20)28)26(34)29-15-16-6-5-8-19(32)12-16/h2-14,32H,1,15H2,(H,29,34)(H,30,31,35).
What are the key properties of [2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]quinolin-3-yl] prop-2-enoate?
[2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]quinolin-3-yl] prop-2-enoate has a molecular weight of 546.38 g/mol, XLogP of 4.98, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]quinolin-3-yl] prop-2-enoate is sourced from PubChem (CID 174403037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).