4-[1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-1-ium-1-yl]oxybenzoic acid

C27H27BrN3O6+ — CID 23512499

IUPAC4-[1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-1-ium-1-yl]oxybenzoic acid
SMILESCOc1cc(CC(=O)[N+]2(Oc3ccc(C(=O)O)cc3)CCCC2)ccc1NC(=O)Nc1ccccc1Br
InChIInChI=1S/C27H26BrN3O6/c1-36-24-16-18(8-13-23(24)30-27(35)29-22-7-3-2-6-21(22)28)17-25(32)31(14-4-5-15-31)37-20-11-9-19(10-12-20)26(33)34/h2-3,6-13,16H,4-5,14-15,17H2,1H3,(H2-,29,30,33,34,35)/p+1
InChIKeyNJJXXSDYANFTLG-UHFFFAOYSA-O
MW569.43 g/mol
LogP5.47
Rot. Bonds8

About 4-[1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-1-ium-1-yl]oxybenzoic acid

4-[1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-1-ium-1-yl]oxybenzoic acid (PubChem CID 23512499) has the molecular formula C27H27BrN3O6+ and a molecular weight of 569.43 g/mol. Its IUPAC name is 4-[1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-1-ium-1-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-[1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-1-ium-1-yl]oxybenzoic acid
PubChem CID23512499
Molecular FormulaC27H27BrN3O6+
Molecular Weight569.43 g/mol
Exact Mass568.11
IUPAC Name4-[1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-1-ium-1-yl]oxybenzoic acid
SMILESCOc1cc(CC(=O)[N+]2(Oc3ccc(C(=O)O)cc3)CCCC2)ccc1NC(=O)Nc1ccccc1Br
InChIInChI=1S/C27H26BrN3O6/c1-36-24-16-18(8-13-23(24)30-27(35)29-22-7-3-2-6-21(22)28)17-25(32)31(14-4-5-15-31)37-20-11-9-19(10-12-20)26(33)34/h2-3,6-13,16H,4-5,14-15,17H2,1H3,(H2-,29,30,33,34,35)/p+1
InChIKeyNJJXXSDYANFTLG-UHFFFAOYSA-O
XLogP5.47
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.43
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-[1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-1-ium-1-yl]oxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methoxy]benzoic acid
CID 23512165
4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
CID 23512003
methyl 4-[3-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]-1-(4-methoxycarbonylphenoxy)-2-oxo-1-pyrrolidin-1-ylpropoxy]benzoate
CID 69332859
methyl 4-[1-fluoro-3-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]-2-oxo-1-pyrrolidin-1-ylpropoxy]benzoate
CID 23512296
4-[(S)-fluoro-[(2S)-2-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-1-yl]methoxy]benzoic acid
CID 139939726
4-[2-[cyclohexyl-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid
CID 20738315
4-[[3-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-thiazolidin-4-yl]methoxy]benzoic acid
CID 23512093
4-[[2-fluoro-2-[2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]pyrrolidin-1-yl]methoxy]benzoic acid
CID 142036366
2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetic acid
CID 23512067
4-[(2-methoxyphenyl)carbamoylamino]benzoic acid
CID 853793
methyl 4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-phenylpyrrolidin-2-yl]methoxy]benzoate
CID 23511850
methyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate
CID 20737837

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-1-ium-1-yl]oxybenzoic acid?
The IUPAC name of 4-[1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-1-ium-1-yl]oxybenzoic acid (CID 23512499) is 4-[1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-1-ium-1-yl]oxybenzoic acid.
What is the SMILES notation for 4-[1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-1-ium-1-yl]oxybenzoic acid?
The canonical SMILES for 4-[1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-1-ium-1-yl]oxybenzoic acid is COc1cc(CC(=O)[N+]2(Oc3ccc(C(=O)O)cc3)CCCC2)ccc1NC(=O)Nc1ccccc1Br.
What is the InChIKey of 4-[1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-1-ium-1-yl]oxybenzoic acid?
The InChIKey is NJJXXSDYANFTLG-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H26BrN3O6/c1-36-24-16-18(8-13-23(24)30-27(35)29-22-7-3-2-6-21(22)28)17-25(32)31(14-4-5-15-31)37-20-11-9-19(10-12-20)26(33)34/h2-3,6-13,16H,4-5,14-15,17H2,1H3,(H2-,29,30,33,34,35)/p+1.
What are the key properties of 4-[1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-1-ium-1-yl]oxybenzoic acid?
4-[1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-1-ium-1-yl]oxybenzoic acid has a molecular weight of 569.43 g/mol, XLogP of 5.47, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-1-ium-1-yl]oxybenzoic acid is sourced from PubChem (CID 23512499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).