4-[2-[[4-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]-3-oxobutyl]amino]ethoxy]-3-methoxybenzoic acid

C28H30FN3O7 — CID 69332400

IUPAC4-[2-[[4-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]-3-oxobutyl]amino]ethoxy]-3-methoxybenzoic acid
SMILESCOc1cc(CC(=O)CCNCCOc2ccc(C(=O)O)cc2OC)ccc1NC(=O)Nc1ccccc1F
InChIInChI=1S/C28H30FN3O7/c1-37-25-16-18(7-9-23(25)32-28(36)31-22-6-4-3-5-21(22)29)15-20(33)11-12-30-13-14-39-24-10-8-19(27(34)35)17-26(24)38-2/h3-10,16-17,30H,11-15H2,1-2H3,(H,34,35)(H2,31,32,36)
InChIKeyCGUCEFVJSLFFON-UHFFFAOYSA-N
MW539.56 g/mol
LogP4.36
Rot. Bonds14

About 4-[2-[[4-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]-3-oxobutyl]amino]ethoxy]-3-methoxybenzoic acid

4-[2-[[4-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]-3-oxobutyl]amino]ethoxy]-3-methoxybenzoic acid (PubChem CID 69332400) has the molecular formula C28H30FN3O7 and a molecular weight of 539.56 g/mol. Its IUPAC name is 4-[2-[[4-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]-3-oxobutyl]amino]ethoxy]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[2-[[4-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]-3-oxobutyl]amino]ethoxy]-3-methoxybenzoic acid
PubChem CID69332400
Molecular FormulaC28H30FN3O7
Molecular Weight539.56 g/mol
Exact Mass539.21
IUPAC Name4-[2-[[4-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]-3-oxobutyl]amino]ethoxy]-3-methoxybenzoic acid
SMILESCOc1cc(CC(=O)CCNCCOc2ccc(C(=O)O)cc2OC)ccc1NC(=O)Nc1ccccc1F
InChIInChI=1S/C28H30FN3O7/c1-37-25-16-18(7-9-23(25)32-28(36)31-22-6-4-3-5-21(22)29)15-20(33)11-12-30-13-14-39-24-10-8-19(27(34)35)17-26(24)38-2/h3-10,16-17,30H,11-15H2,1-2H3,(H,34,35)(H2,31,32,36)
InChIKeyCGUCEFVJSLFFON-UHFFFAOYSA-N
XLogP4.36
TPSA135.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.56
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[2-[[4-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]-3-oxobutyl]amino]ethoxy]-3-methoxybenzoic acid with MolForge

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Related Compounds

4-[2-[[4-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]-3-oxobutan-2-yl]amino]ethoxy]-3-methoxybenzoic acid
CID 69332393
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-amino-4-[2-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]benzoic acid
CID 69332175
ethyl 3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoate;methanamine
CID 23511786
3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-1-(methylamino)-3-oxobutoxy]benzoic acid
CID 69333407
3-methoxy-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid
CID 23511700
1-[4-(4-amino-2-oxobutyl)-2-methoxyphenyl]-3-(2-methylphenyl)urea
CID 141036377
1-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-(2-fluorophenyl)urea
CID 142737415
4-[2-[[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-methylidene-3-oxobutyl]amino]ethoxy]benzoic acid
CID 69333049
1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-3-(2-fluorophenyl)urea
CID 108891607
N-(2-fluorophenyl)-2-(3-methoxy-4-methylphenyl)acetamide
CID 41484310

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]-3-oxobutyl]amino]ethoxy]-3-methoxybenzoic acid?
The IUPAC name of 4-[2-[[4-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]-3-oxobutyl]amino]ethoxy]-3-methoxybenzoic acid (CID 69332400) is 4-[2-[[4-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]-3-oxobutyl]amino]ethoxy]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[2-[[4-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]-3-oxobutyl]amino]ethoxy]-3-methoxybenzoic acid?
The canonical SMILES for 4-[2-[[4-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]-3-oxobutyl]amino]ethoxy]-3-methoxybenzoic acid is COc1cc(CC(=O)CCNCCOc2ccc(C(=O)O)cc2OC)ccc1NC(=O)Nc1ccccc1F.
What is the InChIKey of 4-[2-[[4-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]-3-oxobutyl]amino]ethoxy]-3-methoxybenzoic acid?
The InChIKey is CGUCEFVJSLFFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O7/c1-37-25-16-18(7-9-23(25)32-28(36)31-22-6-4-3-5-21(22)29)15-20(33)11-12-30-13-14-39-24-10-8-19(27(34)35)17-26(24)38-2/h3-10,16-17,30H,11-15H2,1-2H3,(H,34,35)(H2,31,32,36).
What are the key properties of 4-[2-[[4-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]-3-oxobutyl]amino]ethoxy]-3-methoxybenzoic acid?
4-[2-[[4-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]-3-oxobutyl]amino]ethoxy]-3-methoxybenzoic acid has a molecular weight of 539.56 g/mol, XLogP of 4.36, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]-3-oxobutyl]amino]ethoxy]-3-methoxybenzoic acid is sourced from PubChem (CID 69332400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).