3-[2-(cyclopropylmethoxy)-4-methoxy-N-(pyridine-3-carbonyl)anilino]benzoic acid

C24H22N2O5 — CID 10002090

IUPAC3-[2-(cyclopropylmethoxy)-4-methoxy-N-(pyridine-3-carbonyl)anilino]benzoic acid
SMILESCOc1ccc(N(C(=O)c2cccnc2)c2cccc(C(=O)O)c2)c(OCC2CC2)c1
InChIInChI=1S/C24H22N2O5/c1-30-20-9-10-21(22(13-20)31-15-16-7-8-16)26(23(27)18-5-3-11-25-14-18)19-6-2-4-17(12-19)24(28)29/h2-6,9-14,16H,7-8,15H2,1H3,(H,28,29)
InChIKeyUXTXCVVNRZOYPN-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.56
Rot. Bonds8

About 3-[2-(cyclopropylmethoxy)-4-methoxy-N-(pyridine-3-carbonyl)anilino]benzoic acid

3-[2-(cyclopropylmethoxy)-4-methoxy-N-(pyridine-3-carbonyl)anilino]benzoic acid (PubChem CID 10002090) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is 3-[2-(cyclopropylmethoxy)-4-methoxy-N-(pyridine-3-carbonyl)anilino]benzoic acid.

Molecular Properties

Compound Name3-[2-(cyclopropylmethoxy)-4-methoxy-N-(pyridine-3-carbonyl)anilino]benzoic acid
PubChem CID10002090
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name3-[2-(cyclopropylmethoxy)-4-methoxy-N-(pyridine-3-carbonyl)anilino]benzoic acid
SMILESCOc1ccc(N(C(=O)c2cccnc2)c2cccc(C(=O)O)c2)c(OCC2CC2)c1
InChIInChI=1S/C24H22N2O5/c1-30-20-9-10-21(22(13-20)31-15-16-7-8-16)26(23(27)18-5-3-11-25-14-18)19-6-2-4-17(12-19)24(28)29/h2-6,9-14,16H,7-8,15H2,1H3,(H,28,29)
InChIKeyUXTXCVVNRZOYPN-UHFFFAOYSA-N
XLogP4.56
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopropylmethoxy)-4-methoxy-N-(pyridine-3-carbonyl)anilino]benzoic acid?
The IUPAC name of 3-[2-(cyclopropylmethoxy)-4-methoxy-N-(pyridine-3-carbonyl)anilino]benzoic acid (CID 10002090) is 3-[2-(cyclopropylmethoxy)-4-methoxy-N-(pyridine-3-carbonyl)anilino]benzoic acid.
What is the SMILES notation for 3-[2-(cyclopropylmethoxy)-4-methoxy-N-(pyridine-3-carbonyl)anilino]benzoic acid?
The canonical SMILES for 3-[2-(cyclopropylmethoxy)-4-methoxy-N-(pyridine-3-carbonyl)anilino]benzoic acid is COc1ccc(N(C(=O)c2cccnc2)c2cccc(C(=O)O)c2)c(OCC2CC2)c1.
What is the InChIKey of 3-[2-(cyclopropylmethoxy)-4-methoxy-N-(pyridine-3-carbonyl)anilino]benzoic acid?
The InChIKey is UXTXCVVNRZOYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-30-20-9-10-21(22(13-20)31-15-16-7-8-16)26(23(27)18-5-3-11-25-14-18)19-6-2-4-17(12-19)24(28)29/h2-6,9-14,16H,7-8,15H2,1H3,(H,28,29).
What are the key properties of 3-[2-(cyclopropylmethoxy)-4-methoxy-N-(pyridine-3-carbonyl)anilino]benzoic acid?
3-[2-(cyclopropylmethoxy)-4-methoxy-N-(pyridine-3-carbonyl)anilino]benzoic acid has a molecular weight of 418.45 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopropylmethoxy)-4-methoxy-N-(pyridine-3-carbonyl)anilino]benzoic acid is sourced from PubChem (CID 10002090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).