4-[3-cyclopentyloxy-N-[(3,5-dichloro-2-pyridinyl)methyl]-4-methoxyanilino]benzoic acid

C25H24Cl2N2O4 — CID 68952230

IUPAC4-[3-cyclopentyloxy-N-[(3,5-dichloro-2-pyridinyl)methyl]-4-methoxyanilino]benzoic acid
SMILESCOc1ccc(N(Cc2ncc(Cl)cc2Cl)c2ccc(C(=O)O)cc2)cc1OC1CCCC1
InChIInChI=1S/C25H24Cl2N2O4/c1-32-23-11-10-19(13-24(23)33-20-4-2-3-5-20)29(15-22-21(27)12-17(26)14-28-22)18-8-6-16(7-9-18)25(30)31/h6-14,20H,2-5,15H2,1H3,(H,30,31)
InChIKeyYPJOGWFUCINEML-UHFFFAOYSA-N
MW487.38 g/mol
LogP6.75
Rot. Bonds8

About 4-[3-cyclopentyloxy-N-[(3,5-dichloro-2-pyridinyl)methyl]-4-methoxyanilino]benzoic acid

4-[3-cyclopentyloxy-N-[(3,5-dichloro-2-pyridinyl)methyl]-4-methoxyanilino]benzoic acid (PubChem CID 68952230) has the molecular formula C25H24Cl2N2O4 and a molecular weight of 487.38 g/mol. Its IUPAC name is 4-[3-cyclopentyloxy-N-[(3,5-dichloro-2-pyridinyl)methyl]-4-methoxyanilino]benzoic acid.

Molecular Properties

Compound Name4-[3-cyclopentyloxy-N-[(3,5-dichloro-2-pyridinyl)methyl]-4-methoxyanilino]benzoic acid
PubChem CID68952230
Molecular FormulaC25H24Cl2N2O4
Molecular Weight487.38 g/mol
Exact Mass486.11
IUPAC Name4-[3-cyclopentyloxy-N-[(3,5-dichloro-2-pyridinyl)methyl]-4-methoxyanilino]benzoic acid
SMILESCOc1ccc(N(Cc2ncc(Cl)cc2Cl)c2ccc(C(=O)O)cc2)cc1OC1CCCC1
InChIInChI=1S/C25H24Cl2N2O4/c1-32-23-11-10-19(13-24(23)33-20-4-2-3-5-20)29(15-22-21(27)12-17(26)14-28-22)18-8-6-16(7-9-18)25(30)31/h6-14,20H,2-5,15H2,1H3,(H,30,31)
InChIKeyYPJOGWFUCINEML-UHFFFAOYSA-N
XLogP6.75
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.38
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-cyclopentyloxy-N-[(3,5-dichloro-2-pyridinyl)methyl]-4-methoxyanilino]benzoic acid?
The IUPAC name of 4-[3-cyclopentyloxy-N-[(3,5-dichloro-2-pyridinyl)methyl]-4-methoxyanilino]benzoic acid (CID 68952230) is 4-[3-cyclopentyloxy-N-[(3,5-dichloro-2-pyridinyl)methyl]-4-methoxyanilino]benzoic acid.
What is the SMILES notation for 4-[3-cyclopentyloxy-N-[(3,5-dichloro-2-pyridinyl)methyl]-4-methoxyanilino]benzoic acid?
The canonical SMILES for 4-[3-cyclopentyloxy-N-[(3,5-dichloro-2-pyridinyl)methyl]-4-methoxyanilino]benzoic acid is COc1ccc(N(Cc2ncc(Cl)cc2Cl)c2ccc(C(=O)O)cc2)cc1OC1CCCC1.
What is the InChIKey of 4-[3-cyclopentyloxy-N-[(3,5-dichloro-2-pyridinyl)methyl]-4-methoxyanilino]benzoic acid?
The InChIKey is YPJOGWFUCINEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N2O4/c1-32-23-11-10-19(13-24(23)33-20-4-2-3-5-20)29(15-22-21(27)12-17(26)14-28-22)18-8-6-16(7-9-18)25(30)31/h6-14,20H,2-5,15H2,1H3,(H,30,31).
What are the key properties of 4-[3-cyclopentyloxy-N-[(3,5-dichloro-2-pyridinyl)methyl]-4-methoxyanilino]benzoic acid?
4-[3-cyclopentyloxy-N-[(3,5-dichloro-2-pyridinyl)methyl]-4-methoxyanilino]benzoic acid has a molecular weight of 487.38 g/mol, XLogP of 6.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyclopentyloxy-N-[(3,5-dichloro-2-pyridinyl)methyl]-4-methoxyanilino]benzoic acid is sourced from PubChem (CID 68952230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).