2-[[4-[4-[4-[(4-bromophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]benzoyl]amino]benzoic acid

C33H30BrN3O6 — CID 20602523

IUPAC2-[[4-[4-[4-[(4-bromophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]benzoyl]amino]benzoic acid
SMILESO=C(Nc1ccc(Br)cc1)NC1CCC(Oc2ccc(Oc3ccc(C(=O)Nc4ccccc4C(=O)O)cc3)cc2)CC1
InChIInChI=1S/C33H30BrN3O6/c34-22-7-9-23(10-8-22)35-33(41)36-24-11-15-26(16-12-24)43-28-19-17-27(18-20-28)42-25-13-5-21(6-14-25)31(38)37-30-4-2-1-3-29(30)32(39)40/h1-10,13-14,17-20,24,26H,11-12,15-16H2,(H,37,38)(H,39,40)(H2,35,36,41)
InChIKeySBQPEFRGIZJEGV-UHFFFAOYSA-N
MW644.52 g/mol
LogP7.70
Rot. Bonds9

About 2-[[4-[4-[4-[(4-bromophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]benzoyl]amino]benzoic acid

2-[[4-[4-[4-[(4-bromophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]benzoyl]amino]benzoic acid (PubChem CID 20602523) has the molecular formula C33H30BrN3O6 and a molecular weight of 644.52 g/mol. Its IUPAC name is 2-[[4-[4-[4-[(4-bromophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[4-[4-[4-[(4-bromophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]benzoyl]amino]benzoic acid
PubChem CID20602523
Molecular FormulaC33H30BrN3O6
Molecular Weight644.52 g/mol
Exact Mass643.13
IUPAC Name2-[[4-[4-[4-[(4-bromophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]benzoyl]amino]benzoic acid
SMILESO=C(Nc1ccc(Br)cc1)NC1CCC(Oc2ccc(Oc3ccc(C(=O)Nc4ccccc4C(=O)O)cc3)cc2)CC1
InChIInChI=1S/C33H30BrN3O6/c34-22-7-9-23(10-8-22)35-33(41)36-24-11-15-26(16-12-24)43-28-19-17-27(18-20-28)42-25-13-5-21(6-14-25)31(38)37-30-4-2-1-3-29(30)32(39)40/h1-10,13-14,17-20,24,26H,11-12,15-16H2,(H,37,38)(H,39,40)(H2,35,36,41)
InChIKeySBQPEFRGIZJEGV-UHFFFAOYSA-N
XLogP7.70
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.52
LogP ≤ 57.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[4-[4-[(4-bromophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]benzoyl]amino]benzoic acid with MolForge

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Related Compounds

2-[[6-[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid
CID 20602673
2-[[2-[4-[4-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20601943
2-[[6-[6-[4-[(4-bromobenzoyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid
CID 20602725
2-[[2-[4-[4-[4-[(4-carboxybenzoyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20601867
2-[(4-bromobenzoyl)amino]-N-cyclopropylbenzamide
CID 7729400
1-[4-(4-acetylphenoxy)cyclohexyl]-3-phenylurea
CID 158421344
2-[[2-[6-[4-[4-[(4-chlorophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602245
2-[[2-[6-[4-[4-[(4-methoxyphenyl)carbamoylamino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 20781027
1-cyclobutyl-3-(4-phenoxyphenyl)urea
CID 23959001
4-(cyclopropylcarbamoylamino)-N-phenylbenzamide
CID 39885806
2-[[6-[4-[4-(3-methylbutanoylamino)cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid
CID 20602663
1-[4-(4-acetylphenoxy)cyclohexyl]-3-(4-fluorophenyl)urea;1-[4-(4-acetylphenoxy)cyclohexyl]-3-phenylurea
CID 162127990

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[4-[(4-bromophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]benzoyl]amino]benzoic acid?
The IUPAC name of 2-[[4-[4-[4-[(4-bromophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]benzoyl]amino]benzoic acid (CID 20602523) is 2-[[4-[4-[4-[(4-bromophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]benzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[4-[4-[4-[(4-bromophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]benzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[4-[4-[4-[(4-bromophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]benzoyl]amino]benzoic acid is O=C(Nc1ccc(Br)cc1)NC1CCC(Oc2ccc(Oc3ccc(C(=O)Nc4ccccc4C(=O)O)cc3)cc2)CC1.
What is the InChIKey of 2-[[4-[4-[4-[(4-bromophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]benzoyl]amino]benzoic acid?
The InChIKey is SBQPEFRGIZJEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30BrN3O6/c34-22-7-9-23(10-8-22)35-33(41)36-24-11-15-26(16-12-24)43-28-19-17-27(18-20-28)42-25-13-5-21(6-14-25)31(38)37-30-4-2-1-3-29(30)32(39)40/h1-10,13-14,17-20,24,26H,11-12,15-16H2,(H,37,38)(H,39,40)(H2,35,36,41).
What are the key properties of 2-[[4-[4-[4-[(4-bromophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]benzoyl]amino]benzoic acid?
2-[[4-[4-[4-[(4-bromophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]benzoyl]amino]benzoic acid has a molecular weight of 644.52 g/mol, XLogP of 7.70, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[4-[(4-bromophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]benzoyl]amino]benzoic acid is sourced from PubChem (CID 20602523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).