3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-1-(methylamino)-3-oxobutoxy]benzoic acid

C28H31N3O7 — CID 69333407

IUPAC3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-1-(methylamino)-3-oxobutoxy]benzoic acid
SMILESCNC(CC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)c(OC)c1)Oc1ccc(C(=O)O)cc1OC
InChIInChI=1S/C28H31N3O7/c1-17-7-5-6-8-21(17)30-28(35)31-22-11-9-18(14-24(22)36-3)13-20(32)16-26(29-2)38-23-12-10-19(27(33)34)15-25(23)37-4/h5-12,14-15,26,29H,13,16H2,1-4H3,(H,33,34)(H2,30,31,35)
InChIKeyHTFSRNTXLHEMNQ-UHFFFAOYSA-N
MW521.57 g/mol
LogP4.48
Rot. Bonds12

About 3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-1-(methylamino)-3-oxobutoxy]benzoic acid

3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-1-(methylamino)-3-oxobutoxy]benzoic acid (PubChem CID 69333407) has the molecular formula C28H31N3O7 and a molecular weight of 521.57 g/mol. Its IUPAC name is 3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-1-(methylamino)-3-oxobutoxy]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-1-(methylamino)-3-oxobutoxy]benzoic acid
PubChem CID69333407
Molecular FormulaC28H31N3O7
Molecular Weight521.57 g/mol
Exact Mass521.22
IUPAC Name3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-1-(methylamino)-3-oxobutoxy]benzoic acid
SMILESCNC(CC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)c(OC)c1)Oc1ccc(C(=O)O)cc1OC
InChIInChI=1S/C28H31N3O7/c1-17-7-5-6-8-21(17)30-28(35)31-22-11-9-18(14-24(22)36-3)13-20(32)16-26(29-2)38-23-12-10-19(27(33)34)15-25(23)37-4/h5-12,14-15,26,29H,13,16H2,1-4H3,(H,33,34)(H2,30,31,35)
InChIKeyHTFSRNTXLHEMNQ-UHFFFAOYSA-N
XLogP4.48
TPSA135.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-1-(methylamino)-3-oxobutoxy]benzoic 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

3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoic acid
CID 23512378
methanamine;3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoic acid
CID 23512377
3-methoxy-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid
CID 23511700
3-chloro-4-[1-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]benzoic acid
CID 23512394
1-[4-(4-amino-2-oxobutyl)-2-methoxyphenyl]-3-(2-methylphenyl)urea
CID 141036377
3-amino-4-[2-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]benzoic acid
CID 69332175
4-[1-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]-3-piperidin-1-ylbenzoic acid
CID 23512113
ethyl 3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoate;methanamine
CID 23511786
4-[2-[[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-methylidene-3-oxobutyl]amino]ethoxy]benzoic acid
CID 69333049
4-[[3-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-thiazolidin-4-yl]methoxy]benzoic acid
CID 23512093
4-[2-[[4-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]-3-oxobutyl]amino]ethoxy]-3-methoxybenzoic acid
CID 69332400
3-[(3,4-dimethoxybenzoyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]propanoic acid
CID 18404645

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-1-(methylamino)-3-oxobutoxy]benzoic acid?
The IUPAC name of 3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-1-(methylamino)-3-oxobutoxy]benzoic acid (CID 69333407) is 3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-1-(methylamino)-3-oxobutoxy]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-1-(methylamino)-3-oxobutoxy]benzoic acid?
The canonical SMILES for 3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-1-(methylamino)-3-oxobutoxy]benzoic acid is CNC(CC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)c(OC)c1)Oc1ccc(C(=O)O)cc1OC.
What is the InChIKey of 3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-1-(methylamino)-3-oxobutoxy]benzoic acid?
The InChIKey is HTFSRNTXLHEMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O7/c1-17-7-5-6-8-21(17)30-28(35)31-22-11-9-18(14-24(22)36-3)13-20(32)16-26(29-2)38-23-12-10-19(27(33)34)15-25(23)37-4/h5-12,14-15,26,29H,13,16H2,1-4H3,(H,33,34)(H2,30,31,35).
What are the key properties of 3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-1-(methylamino)-3-oxobutoxy]benzoic acid?
3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-1-(methylamino)-3-oxobutoxy]benzoic acid has a molecular weight of 521.57 g/mol, XLogP of 4.48, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-1-(methylamino)-3-oxobutoxy]benzoic acid is sourced from PubChem (CID 69333407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).