4-(N-cyclobutyl-3,5-dicyclopropylanilino)-3-methoxybenzoic acid

C24H27NO3 — CID 156776250

IUPAC4-(N-cyclobutyl-3,5-dicyclopropylanilino)-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1N(c1cc(C2CC2)cc(C2CC2)c1)C1CCC1
InChIInChI=1S/C24H27NO3/c1-28-23-14-17(24(26)27)9-10-22(23)25(20-3-2-4-20)21-12-18(15-5-6-15)11-19(13-21)16-7-8-16/h9-16,20H,2-8H2,1H3,(H,26,27)
InChIKeyWLUCIIWCZVWAOZ-UHFFFAOYSA-N
MW377.48 g/mol
LogP5.84
Rot. Bonds7

About 4-(N-cyclobutyl-3,5-dicyclopropylanilino)-3-methoxybenzoic acid

4-(N-cyclobutyl-3,5-dicyclopropylanilino)-3-methoxybenzoic acid (PubChem CID 156776250) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is 4-(N-cyclobutyl-3,5-dicyclopropylanilino)-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-(N-cyclobutyl-3,5-dicyclopropylanilino)-3-methoxybenzoic acid
PubChem CID156776250
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name4-(N-cyclobutyl-3,5-dicyclopropylanilino)-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1N(c1cc(C2CC2)cc(C2CC2)c1)C1CCC1
InChIInChI=1S/C24H27NO3/c1-28-23-14-17(24(26)27)9-10-22(23)25(20-3-2-4-20)21-12-18(15-5-6-15)11-19(13-21)16-7-8-16/h9-16,20H,2-8H2,1H3,(H,26,27)
InChIKeyWLUCIIWCZVWAOZ-UHFFFAOYSA-N
XLogP5.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.48
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,5-dicyclopropyl-N-methylanilino)-3-fluorobenzoic acid
CID 156776193
3-cyclohexyl-4-methoxybenzoic acid
CID 21199438
cyclohexane-1,3-diol;bis(4-hydroxy-3-methoxybenzoic acid)
CID 67408860
4-hydroxy-3-methoxybenzoic acid;hydrate
CID 118665847
4-(dicyclopropylsulfamoyl)-3-methoxybenzoic acid
CID 136570730
3,4-dimethoxybenzoic acid;methanol
CID 144580050
3-amino-4-[cyclohexyl(methyl)amino]benzoic acid
CID 54888169
4-[[2-(4-cyclohexylphenyl)-1,3-thiazol-4-yl]-sulfinoamino]-3-methoxybenzoic acid
CID 175564304
4-cyclohexyl-3,5-dimethoxybenzoic acid
CID 170351500
3-(cyclobutylsulfamoyl)-4-methoxybenzoic acid
CID 55067218
3-methoxy-4-(thian-4-yloxy)benzoic acid
CID 117424675
3-methoxy-4-(oxan-4-yloxy)benzoic acid
CID 63935592

Frequently Asked Questions

What is the IUPAC name of 4-(N-cyclobutyl-3,5-dicyclopropylanilino)-3-methoxybenzoic acid?
The IUPAC name of 4-(N-cyclobutyl-3,5-dicyclopropylanilino)-3-methoxybenzoic acid (CID 156776250) is 4-(N-cyclobutyl-3,5-dicyclopropylanilino)-3-methoxybenzoic acid.
What is the SMILES notation for 4-(N-cyclobutyl-3,5-dicyclopropylanilino)-3-methoxybenzoic acid?
The canonical SMILES for 4-(N-cyclobutyl-3,5-dicyclopropylanilino)-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1N(c1cc(C2CC2)cc(C2CC2)c1)C1CCC1.
What is the InChIKey of 4-(N-cyclobutyl-3,5-dicyclopropylanilino)-3-methoxybenzoic acid?
The InChIKey is WLUCIIWCZVWAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3/c1-28-23-14-17(24(26)27)9-10-22(23)25(20-3-2-4-20)21-12-18(15-5-6-15)11-19(13-21)16-7-8-16/h9-16,20H,2-8H2,1H3,(H,26,27).
What are the key properties of 4-(N-cyclobutyl-3,5-dicyclopropylanilino)-3-methoxybenzoic acid?
4-(N-cyclobutyl-3,5-dicyclopropylanilino)-3-methoxybenzoic acid has a molecular weight of 377.48 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-cyclobutyl-3,5-dicyclopropylanilino)-3-methoxybenzoic acid is sourced from PubChem (CID 156776250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).