5-methyl-2-[(5-pyridin-3-yl-1-benzofuran-2-yl)methoxycarbonylamino]benzoic acid

C23H18N2O5 — CID 22396301

IUPAC5-methyl-2-[(5-pyridin-3-yl-1-benzofuran-2-yl)methoxycarbonylamino]benzoic acid
SMILESCc1ccc(NC(=O)OCc2cc3cc(-c4cccnc4)ccc3o2)c(C(=O)O)c1
InChIInChI=1S/C23H18N2O5/c1-14-4-6-20(19(9-14)22(26)27)25-23(28)29-13-18-11-17-10-15(5-7-21(17)30-18)16-3-2-8-24-12-16/h2-12H,13H2,1H3,(H,25,28)(H,26,27)
InChIKeyQZCMZVDKHZPOEN-UHFFFAOYSA-N
MW402.41 g/mol
LogP5.25
Rot. Bonds5

About 5-methyl-2-[(5-pyridin-3-yl-1-benzofuran-2-yl)methoxycarbonylamino]benzoic acid

5-methyl-2-[(5-pyridin-3-yl-1-benzofuran-2-yl)methoxycarbonylamino]benzoic acid (PubChem CID 22396301) has the molecular formula C23H18N2O5 and a molecular weight of 402.41 g/mol. Its IUPAC name is 5-methyl-2-[(5-pyridin-3-yl-1-benzofuran-2-yl)methoxycarbonylamino]benzoic acid.

Molecular Properties

Compound Name5-methyl-2-[(5-pyridin-3-yl-1-benzofuran-2-yl)methoxycarbonylamino]benzoic acid
PubChem CID22396301
Molecular FormulaC23H18N2O5
Molecular Weight402.41 g/mol
Exact Mass402.12
IUPAC Name5-methyl-2-[(5-pyridin-3-yl-1-benzofuran-2-yl)methoxycarbonylamino]benzoic acid
SMILESCc1ccc(NC(=O)OCc2cc3cc(-c4cccnc4)ccc3o2)c(C(=O)O)c1
InChIInChI=1S/C23H18N2O5/c1-14-4-6-20(19(9-14)22(26)27)25-23(28)29-13-18-11-17-10-15(5-7-21(17)30-18)16-3-2-8-24-12-16/h2-12H,13H2,1H3,(H,25,28)(H,26,27)
InChIKeyQZCMZVDKHZPOEN-UHFFFAOYSA-N
XLogP5.25
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.41
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(5-pyridin-3-yl-1-benzofuran-2-yl)methoxycarbonylamino]benzoic acid?
The IUPAC name of 5-methyl-2-[(5-pyridin-3-yl-1-benzofuran-2-yl)methoxycarbonylamino]benzoic acid (CID 22396301) is 5-methyl-2-[(5-pyridin-3-yl-1-benzofuran-2-yl)methoxycarbonylamino]benzoic acid.
What is the SMILES notation for 5-methyl-2-[(5-pyridin-3-yl-1-benzofuran-2-yl)methoxycarbonylamino]benzoic acid?
The canonical SMILES for 5-methyl-2-[(5-pyridin-3-yl-1-benzofuran-2-yl)methoxycarbonylamino]benzoic acid is Cc1ccc(NC(=O)OCc2cc3cc(-c4cccnc4)ccc3o2)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-[(5-pyridin-3-yl-1-benzofuran-2-yl)methoxycarbonylamino]benzoic acid?
The InChIKey is QZCMZVDKHZPOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5/c1-14-4-6-20(19(9-14)22(26)27)25-23(28)29-13-18-11-17-10-15(5-7-21(17)30-18)16-3-2-8-24-12-16/h2-12H,13H2,1H3,(H,25,28)(H,26,27).
What are the key properties of 5-methyl-2-[(5-pyridin-3-yl-1-benzofuran-2-yl)methoxycarbonylamino]benzoic acid?
5-methyl-2-[(5-pyridin-3-yl-1-benzofuran-2-yl)methoxycarbonylamino]benzoic acid has a molecular weight of 402.41 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(5-pyridin-3-yl-1-benzofuran-2-yl)methoxycarbonylamino]benzoic acid is sourced from PubChem (CID 22396301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).