methyl 5-[(4-bromophenyl)methyl-(4-phenoxybenzoyl)amino]-2-hydroxybenzoate

C28H22BrNO5 — CID 118365840

IUPACmethyl 5-[(4-bromophenyl)methyl-(4-phenoxybenzoyl)amino]-2-hydroxybenzoate
SMILESCOC(=O)c1cc(N(Cc2ccc(Br)cc2)C(=O)c2ccc(Oc3ccccc3)cc2)ccc1O
InChIInChI=1S/C28H22BrNO5/c1-34-28(33)25-17-22(13-16-26(25)31)30(18-19-7-11-21(29)12-8-19)27(32)20-9-14-24(15-10-20)35-23-5-3-2-4-6-23/h2-17,31H,18H2,1H3
InChIKeyJYORHCFLTSJREQ-UHFFFAOYSA-N
MW532.39 g/mol
LogP6.58
Rot. Bonds7

About methyl 5-[(4-bromophenyl)methyl-(4-phenoxybenzoyl)amino]-2-hydroxybenzoate

methyl 5-[(4-bromophenyl)methyl-(4-phenoxybenzoyl)amino]-2-hydroxybenzoate (PubChem CID 118365840) has the molecular formula C28H22BrNO5 and a molecular weight of 532.39 g/mol. Its IUPAC name is methyl 5-[(4-bromophenyl)methyl-(4-phenoxybenzoyl)amino]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 5-[(4-bromophenyl)methyl-(4-phenoxybenzoyl)amino]-2-hydroxybenzoate
PubChem CID118365840
Molecular FormulaC28H22BrNO5
Molecular Weight532.39 g/mol
Exact Mass531.07
IUPAC Namemethyl 5-[(4-bromophenyl)methyl-(4-phenoxybenzoyl)amino]-2-hydroxybenzoate
SMILESCOC(=O)c1cc(N(Cc2ccc(Br)cc2)C(=O)c2ccc(Oc3ccccc3)cc2)ccc1O
InChIInChI=1S/C28H22BrNO5/c1-34-28(33)25-17-22(13-16-26(25)31)30(18-19-7-11-21(29)12-8-19)27(32)20-9-14-24(15-10-20)35-23-5-3-2-4-6-23/h2-17,31H,18H2,1H3
InChIKeyJYORHCFLTSJREQ-UHFFFAOYSA-N
XLogP6.58
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.39
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[benzyl-(4-phenoxybenzoyl)amino]-2-hydroxybenzoic acid
CID 74221821
2-hydroxy-5-[(3-methoxy-4-methylphenyl)methyl-(4-phenoxybenzoyl)amino]benzoic acid
CID 118370961
N-benzyl-N-(3-formyl-4-hydroxyphenyl)-4-phenoxybenzamide
CID 144619659
N-(3-formyl-4-hydroxyphenyl)-N-[(4-heptylphenyl)methyl]-4-phenoxybenzamide
CID 144619655
methyl 5-[benzyl-[2-(methylamino)acetyl]amino]-2-hydroxybenzoate
CID 90148130
dimethyl 4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,3-dicarboxylate
CID 67767744
N-benzyl-4-bromo-N-phenylbenzamide
CID 15817231
methyl 4-[benzyl(phenyl)carbamoyl]benzoate
CID 24819418
2-hydroxy-5-[[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]methyl-[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 11433372
5-[benzoyl-[(4-heptylphenyl)methyl]amino]-2-hydroxybenzoic acid
CID 74221914
methyl 3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-5-(hydroxymethyl)benzoate
CID 67768058
1-N,3-N-dibenzyl-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-dicarboxamide
CID 10144171

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-bromophenyl)methyl-(4-phenoxybenzoyl)amino]-2-hydroxybenzoate?
The IUPAC name of methyl 5-[(4-bromophenyl)methyl-(4-phenoxybenzoyl)amino]-2-hydroxybenzoate (CID 118365840) is methyl 5-[(4-bromophenyl)methyl-(4-phenoxybenzoyl)amino]-2-hydroxybenzoate.
What is the SMILES notation for methyl 5-[(4-bromophenyl)methyl-(4-phenoxybenzoyl)amino]-2-hydroxybenzoate?
The canonical SMILES for methyl 5-[(4-bromophenyl)methyl-(4-phenoxybenzoyl)amino]-2-hydroxybenzoate is COC(=O)c1cc(N(Cc2ccc(Br)cc2)C(=O)c2ccc(Oc3ccccc3)cc2)ccc1O.
What is the InChIKey of methyl 5-[(4-bromophenyl)methyl-(4-phenoxybenzoyl)amino]-2-hydroxybenzoate?
The InChIKey is JYORHCFLTSJREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrNO5/c1-34-28(33)25-17-22(13-16-26(25)31)30(18-19-7-11-21(29)12-8-19)27(32)20-9-14-24(15-10-20)35-23-5-3-2-4-6-23/h2-17,31H,18H2,1H3.
What are the key properties of methyl 5-[(4-bromophenyl)methyl-(4-phenoxybenzoyl)amino]-2-hydroxybenzoate?
methyl 5-[(4-bromophenyl)methyl-(4-phenoxybenzoyl)amino]-2-hydroxybenzoate has a molecular weight of 532.39 g/mol, XLogP of 6.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-bromophenyl)methyl-(4-phenoxybenzoyl)amino]-2-hydroxybenzoate is sourced from PubChem (CID 118365840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).