5-[(3-chlorophenyl)methoxy]-2-naphthalen-2-yl-1-benzofuran-3-carboxylic acid

C26H17ClO4 — CID 70690339

IUPAC5-[(3-chlorophenyl)methoxy]-2-naphthalen-2-yl-1-benzofuran-3-carboxylic acid
SMILESO=C(O)c1c(-c2ccc3ccccc3c2)oc2ccc(OCc3cccc(Cl)c3)cc12
InChIInChI=1S/C26H17ClO4/c27-20-7-3-4-16(12-20)15-30-21-10-11-23-22(14-21)24(26(28)29)25(31-23)19-9-8-17-5-1-2-6-18(17)13-19/h1-14H,15H2,(H,28,29)
InChIKeyPDUYDVLIUPDCCD-UHFFFAOYSA-N
MW428.87 g/mol
LogP7.18
Rot. Bonds5

About 5-[(3-chlorophenyl)methoxy]-2-naphthalen-2-yl-1-benzofuran-3-carboxylic acid

5-[(3-chlorophenyl)methoxy]-2-naphthalen-2-yl-1-benzofuran-3-carboxylic acid (PubChem CID 70690339) has the molecular formula C26H17ClO4 and a molecular weight of 428.87 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methoxy]-2-naphthalen-2-yl-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methoxy]-2-naphthalen-2-yl-1-benzofuran-3-carboxylic acid
PubChem CID70690339
Molecular FormulaC26H17ClO4
Molecular Weight428.87 g/mol
Exact Mass428.08
IUPAC Name5-[(3-chlorophenyl)methoxy]-2-naphthalen-2-yl-1-benzofuran-3-carboxylic acid
SMILESO=C(O)c1c(-c2ccc3ccccc3c2)oc2ccc(OCc3cccc(Cl)c3)cc12
InChIInChI=1S/C26H17ClO4/c27-20-7-3-4-16(12-20)15-30-21-10-11-23-22(14-21)24(26(28)29)25(31-23)19-9-8-17-5-1-2-6-18(17)13-19/h1-14H,15H2,(H,28,29)
InChIKeyPDUYDVLIUPDCCD-UHFFFAOYSA-N
XLogP7.18
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.87
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methoxy]-2-naphthalen-2-yl-1-benzofuran-3-carboxylic acid?
The IUPAC name of 5-[(3-chlorophenyl)methoxy]-2-naphthalen-2-yl-1-benzofuran-3-carboxylic acid (CID 70690339) is 5-[(3-chlorophenyl)methoxy]-2-naphthalen-2-yl-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 5-[(3-chlorophenyl)methoxy]-2-naphthalen-2-yl-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 5-[(3-chlorophenyl)methoxy]-2-naphthalen-2-yl-1-benzofuran-3-carboxylic acid is O=C(O)c1c(-c2ccc3ccccc3c2)oc2ccc(OCc3cccc(Cl)c3)cc12.
What is the InChIKey of 5-[(3-chlorophenyl)methoxy]-2-naphthalen-2-yl-1-benzofuran-3-carboxylic acid?
The InChIKey is PDUYDVLIUPDCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClO4/c27-20-7-3-4-16(12-20)15-30-21-10-11-23-22(14-21)24(26(28)29)25(31-23)19-9-8-17-5-1-2-6-18(17)13-19/h1-14H,15H2,(H,28,29).
What are the key properties of 5-[(3-chlorophenyl)methoxy]-2-naphthalen-2-yl-1-benzofuran-3-carboxylic acid?
5-[(3-chlorophenyl)methoxy]-2-naphthalen-2-yl-1-benzofuran-3-carboxylic acid has a molecular weight of 428.87 g/mol, XLogP of 7.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methoxy]-2-naphthalen-2-yl-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 70690339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).