2-bromo-4-N-[(3-hydroxyphenyl)methyl]-1-N-(3-quinolin-2-ylprop-1-en-2-yl)benzene-1,4-dicarboxamide

C27H22BrN3O3 — CID 141037805

IUPAC2-bromo-4-N-[(3-hydroxyphenyl)methyl]-1-N-(3-quinolin-2-ylprop-1-en-2-yl)benzene-1,4-dicarboxamide
SMILESC=C(Cc1ccc2ccccc2n1)NC(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Br
InChIInChI=1S/C27H22BrN3O3/c1-17(13-21-11-9-19-6-2-3-8-25(19)31-21)30-27(34)23-12-10-20(15-24(23)28)26(33)29-16-18-5-4-7-22(32)14-18/h2-12,14-15,32H,1,13,16H2,(H,29,33)(H,30,34)
InChIKeyAAYHLTWLUHZOLP-UHFFFAOYSA-N
MW516.40 g/mol
LogP5.12
Rot. Bonds7

About 2-bromo-4-N-[(3-hydroxyphenyl)methyl]-1-N-(3-quinolin-2-ylprop-1-en-2-yl)benzene-1,4-dicarboxamide

2-bromo-4-N-[(3-hydroxyphenyl)methyl]-1-N-(3-quinolin-2-ylprop-1-en-2-yl)benzene-1,4-dicarboxamide (PubChem CID 141037805) has the molecular formula C27H22BrN3O3 and a molecular weight of 516.40 g/mol. Its IUPAC name is 2-bromo-4-N-[(3-hydroxyphenyl)methyl]-1-N-(3-quinolin-2-ylprop-1-en-2-yl)benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name2-bromo-4-N-[(3-hydroxyphenyl)methyl]-1-N-(3-quinolin-2-ylprop-1-en-2-yl)benzene-1,4-dicarboxamide
PubChem CID141037805
Molecular FormulaC27H22BrN3O3
Molecular Weight516.40 g/mol
Exact Mass515.08
IUPAC Name2-bromo-4-N-[(3-hydroxyphenyl)methyl]-1-N-(3-quinolin-2-ylprop-1-en-2-yl)benzene-1,4-dicarboxamide
SMILESC=C(Cc1ccc2ccccc2n1)NC(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Br
InChIInChI=1S/C27H22BrN3O3/c1-17(13-21-11-9-19-6-2-3-8-25(19)31-21)30-27(34)23-12-10-20(15-24(23)28)26(33)29-16-18-5-4-7-22(32)14-18/h2-12,14-15,32H,1,13,16H2,(H,29,33)(H,30,34)
InChIKeyAAYHLTWLUHZOLP-UHFFFAOYSA-N
XLogP5.12
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.40
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]quinolin-3-yl] prop-2-enoate
CID 174403037
(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
(Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate
CID 59038374
(E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid
CID 23560605
[2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]furan-3-yl] prop-2-enoate
CID 174418203
2-bromo-4-chloro-N-[(3-hydroxyphenyl)methyl]benzamide
CID 103765522
2-bromo-4-fluoro-N-[(3-hydroxyphenyl)methyl]benzamide
CID 47292077
methyl (Z)-3-(1-benzothiophen-3-yl)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoate
CID 59038378
[2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]thiophen-3-yl] prop-2-enoate
CID 174404285
(Z)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]-3-quinolin-3-ylprop-2-enoic acid
CID 23560661

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-N-[(3-hydroxyphenyl)methyl]-1-N-(3-quinolin-2-ylprop-1-en-2-yl)benzene-1,4-dicarboxamide?
The IUPAC name of 2-bromo-4-N-[(3-hydroxyphenyl)methyl]-1-N-(3-quinolin-2-ylprop-1-en-2-yl)benzene-1,4-dicarboxamide (CID 141037805) is 2-bromo-4-N-[(3-hydroxyphenyl)methyl]-1-N-(3-quinolin-2-ylprop-1-en-2-yl)benzene-1,4-dicarboxamide.
What is the SMILES notation for 2-bromo-4-N-[(3-hydroxyphenyl)methyl]-1-N-(3-quinolin-2-ylprop-1-en-2-yl)benzene-1,4-dicarboxamide?
The canonical SMILES for 2-bromo-4-N-[(3-hydroxyphenyl)methyl]-1-N-(3-quinolin-2-ylprop-1-en-2-yl)benzene-1,4-dicarboxamide is C=C(Cc1ccc2ccccc2n1)NC(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Br.
What is the InChIKey of 2-bromo-4-N-[(3-hydroxyphenyl)methyl]-1-N-(3-quinolin-2-ylprop-1-en-2-yl)benzene-1,4-dicarboxamide?
The InChIKey is AAYHLTWLUHZOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrN3O3/c1-17(13-21-11-9-19-6-2-3-8-25(19)31-21)30-27(34)23-12-10-20(15-24(23)28)26(33)29-16-18-5-4-7-22(32)14-18/h2-12,14-15,32H,1,13,16H2,(H,29,33)(H,30,34).
What are the key properties of 2-bromo-4-N-[(3-hydroxyphenyl)methyl]-1-N-(3-quinolin-2-ylprop-1-en-2-yl)benzene-1,4-dicarboxamide?
2-bromo-4-N-[(3-hydroxyphenyl)methyl]-1-N-(3-quinolin-2-ylprop-1-en-2-yl)benzene-1,4-dicarboxamide has a molecular weight of 516.40 g/mol, XLogP of 5.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-N-[(3-hydroxyphenyl)methyl]-1-N-(3-quinolin-2-ylprop-1-en-2-yl)benzene-1,4-dicarboxamide is sourced from PubChem (CID 141037805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).