4-[3-(1-benzofuran-2-carbonylamino)phenoxy]phthalic acid

C23H15NO7 — CID 17360428

IUPAC4-[3-(1-benzofuran-2-carbonylamino)phenoxy]phthalic acid
SMILESO=C(Nc1cccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c1)c1cc2ccccc2o1
InChIInChI=1S/C23H15NO7/c25-21(20-10-13-4-1-2-7-19(13)31-20)24-14-5-3-6-15(11-14)30-16-8-9-17(22(26)27)18(12-16)23(28)29/h1-12H,(H,24,25)(H,26,27)(H,28,29)
InChIKeyXWJMFMFLORCCRK-UHFFFAOYSA-N
MW417.37 g/mol
LogP4.87
Rot. Bonds6

About 4-[3-(1-benzofuran-2-carbonylamino)phenoxy]phthalic acid

4-[3-(1-benzofuran-2-carbonylamino)phenoxy]phthalic acid (PubChem CID 17360428) has the molecular formula C23H15NO7 and a molecular weight of 417.37 g/mol. Its IUPAC name is 4-[3-(1-benzofuran-2-carbonylamino)phenoxy]phthalic acid.

Molecular Properties

Compound Name4-[3-(1-benzofuran-2-carbonylamino)phenoxy]phthalic acid
PubChem CID17360428
Molecular FormulaC23H15NO7
Molecular Weight417.37 g/mol
Exact Mass417.08
IUPAC Name4-[3-(1-benzofuran-2-carbonylamino)phenoxy]phthalic acid
SMILESO=C(Nc1cccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c1)c1cc2ccccc2o1
InChIInChI=1S/C23H15NO7/c25-21(20-10-13-4-1-2-7-19(13)31-20)24-14-5-3-6-15(11-14)30-16-8-9-17(22(26)27)18(12-16)23(28)29/h1-12H,(H,24,25)(H,26,27)(H,28,29)
InChIKeyXWJMFMFLORCCRK-UHFFFAOYSA-N
XLogP4.87
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.37
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 4-[4-(1-benzofuran-2-carbonylamino)phenoxy]benzene-1,2-dicarboxylate
CID 17360430
4-[3-[(2-fluorobenzoyl)amino]phenoxy]phthalic acid
CID 17296747
4-[3-[(4-phenylbenzoyl)amino]phenoxy]phthalic acid
CID 3107993
N-(3-bromophenyl)-1-benzofuran-2-carboxamide
CID 802478
2-[(4-fluorosulfonyloxyphenyl)carbamoyl]-1-benzofuran
CID 146097133
N-(2-phenoxyphenyl)-1-benzofuran-2-carboxamide
CID 2497370
4-[3-(propanoylamino)phenoxy]phthalic acid
CID 9320972
[4-(1-benzofuran-2-carbonylamino)phenyl] acetate
CID 6457571
N-[3-[(3-chlorobenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 1136389
N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 22775944
N-[3-(thiophene-2-carbonylamino)phenyl]-1-benzofuran-2-carboxamide
CID 1232080
N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide
CID 8718079

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-benzofuran-2-carbonylamino)phenoxy]phthalic acid?
The IUPAC name of 4-[3-(1-benzofuran-2-carbonylamino)phenoxy]phthalic acid (CID 17360428) is 4-[3-(1-benzofuran-2-carbonylamino)phenoxy]phthalic acid.
What is the SMILES notation for 4-[3-(1-benzofuran-2-carbonylamino)phenoxy]phthalic acid?
The canonical SMILES for 4-[3-(1-benzofuran-2-carbonylamino)phenoxy]phthalic acid is O=C(Nc1cccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c1)c1cc2ccccc2o1.
What is the InChIKey of 4-[3-(1-benzofuran-2-carbonylamino)phenoxy]phthalic acid?
The InChIKey is XWJMFMFLORCCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15NO7/c25-21(20-10-13-4-1-2-7-19(13)31-20)24-14-5-3-6-15(11-14)30-16-8-9-17(22(26)27)18(12-16)23(28)29/h1-12H,(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 4-[3-(1-benzofuran-2-carbonylamino)phenoxy]phthalic acid?
4-[3-(1-benzofuran-2-carbonylamino)phenoxy]phthalic acid has a molecular weight of 417.37 g/mol, XLogP of 4.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-benzofuran-2-carbonylamino)phenoxy]phthalic acid is sourced from PubChem (CID 17360428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).