methyl 3-[(5-bromo-2-hydroxybenzoyl)amino]-3-[4-(4-phenoxyphenyl)phenyl]propanoate

C29H24BrNO5 — CID 69205220

IUPACmethyl 3-[(5-bromo-2-hydroxybenzoyl)amino]-3-[4-(4-phenoxyphenyl)phenyl]propanoate
SMILESCOC(=O)CC(NC(=O)c1cc(Br)ccc1O)c1ccc(-c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C29H24BrNO5/c1-35-28(33)18-26(31-29(34)25-17-22(30)13-16-27(25)32)21-9-7-19(8-10-21)20-11-14-24(15-12-20)36-23-5-3-2-4-6-23/h2-17,26,32H,18H2,1H3,(H,31,34)
InChIKeyNNGXFVMTHFNWOY-UHFFFAOYSA-N
MW546.42 g/mol
LogP6.65
Rot. Bonds8

About methyl 3-[(5-bromo-2-hydroxybenzoyl)amino]-3-[4-(4-phenoxyphenyl)phenyl]propanoate

methyl 3-[(5-bromo-2-hydroxybenzoyl)amino]-3-[4-(4-phenoxyphenyl)phenyl]propanoate (PubChem CID 69205220) has the molecular formula C29H24BrNO5 and a molecular weight of 546.42 g/mol. Its IUPAC name is methyl 3-[(5-bromo-2-hydroxybenzoyl)amino]-3-[4-(4-phenoxyphenyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-bromo-2-hydroxybenzoyl)amino]-3-[4-(4-phenoxyphenyl)phenyl]propanoate
PubChem CID69205220
Molecular FormulaC29H24BrNO5
Molecular Weight546.42 g/mol
Exact Mass545.08
IUPAC Namemethyl 3-[(5-bromo-2-hydroxybenzoyl)amino]-3-[4-(4-phenoxyphenyl)phenyl]propanoate
SMILESCOC(=O)CC(NC(=O)c1cc(Br)ccc1O)c1ccc(-c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C29H24BrNO5/c1-35-28(33)18-26(31-29(34)25-17-22(30)13-16-27(25)32)21-9-7-19(8-10-21)20-11-14-24(15-12-20)36-23-5-3-2-4-6-23/h2-17,26,32H,18H2,1H3,(H,31,34)
InChIKeyNNGXFVMTHFNWOY-UHFFFAOYSA-N
XLogP6.65
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.42
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(5-bromo-2-hydroxybenzoyl)amino]-3-[4-(4-phenoxyphenyl)phenyl]propanoate with MolForge

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Related Compounds

methyl 3-[(2-amino-5-bromobenzoyl)amino]-3-(4-phenylphenyl)propanoate
CID 68860273
methyl 3-(4-bromophenyl)-3-[(5-chloro-2-hydroxybenzoyl)amino]propanoate
CID 68869406
methyl 3-[(5-bromo-2-fluorobenzoyl)amino]-3-(4-chlorophenyl)propanoate
CID 55439318
methyl 3-(4-bromophenyl)-3-(naphthalene-2-carbonylamino)propanoate
CID 134015803
3-[(5-bromo-2-heptoxybenzoyl)amino]-3-(4-phenylphenyl)propanoic acid
CID 68868895
methyl 3-[(2-bromo-5-methoxybenzoyl)amino]-3-(4-chlorophenyl)propanoate
CID 55369954
methyl 3-(ethylamino)-3-(4-phenylphenyl)propanoate
CID 65235244
3-[(5-bromo-2-piperidin-1-ylbenzoyl)amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 68871263
methyl 3-(4-bromophenyl)-3-[(5-chlorofuran-2-carbonyl)amino]propanoate
CID 51314456
methyl 3-(4-phenylphenyl)-3-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 69400035
[3-[(3-bromobenzoyl)amino]-3-(4-phenylphenyl)propanoyl] 3-(4-phenylphenyl)-3-[[4-[4-(trifluoromethoxy)phenyl]benzoyl]amino]propanoate
CID 87878319
5-bromo-2-hydroxy-N-(1-phenylpropan-2-yl)benzamide
CID 107729749

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromo-2-hydroxybenzoyl)amino]-3-[4-(4-phenoxyphenyl)phenyl]propanoate?
The IUPAC name of methyl 3-[(5-bromo-2-hydroxybenzoyl)amino]-3-[4-(4-phenoxyphenyl)phenyl]propanoate (CID 69205220) is methyl 3-[(5-bromo-2-hydroxybenzoyl)amino]-3-[4-(4-phenoxyphenyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-[(5-bromo-2-hydroxybenzoyl)amino]-3-[4-(4-phenoxyphenyl)phenyl]propanoate?
The canonical SMILES for methyl 3-[(5-bromo-2-hydroxybenzoyl)amino]-3-[4-(4-phenoxyphenyl)phenyl]propanoate is COC(=O)CC(NC(=O)c1cc(Br)ccc1O)c1ccc(-c2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of methyl 3-[(5-bromo-2-hydroxybenzoyl)amino]-3-[4-(4-phenoxyphenyl)phenyl]propanoate?
The InChIKey is NNGXFVMTHFNWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrNO5/c1-35-28(33)18-26(31-29(34)25-17-22(30)13-16-27(25)32)21-9-7-19(8-10-21)20-11-14-24(15-12-20)36-23-5-3-2-4-6-23/h2-17,26,32H,18H2,1H3,(H,31,34).
What are the key properties of methyl 3-[(5-bromo-2-hydroxybenzoyl)amino]-3-[4-(4-phenoxyphenyl)phenyl]propanoate?
methyl 3-[(5-bromo-2-hydroxybenzoyl)amino]-3-[4-(4-phenoxyphenyl)phenyl]propanoate has a molecular weight of 546.42 g/mol, XLogP of 6.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromo-2-hydroxybenzoyl)amino]-3-[4-(4-phenoxyphenyl)phenyl]propanoate is sourced from PubChem (CID 69205220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).