(3Z)-3-(2-hydroxyethylidene)-1-oxo-6,7-bis(phenylmethoxy)-2-benzofuran-5-carboxylic acid

C25H20O7 — CID 12068909

IUPAC(3Z)-3-(2-hydroxyethylidene)-1-oxo-6,7-bis(phenylmethoxy)-2-benzofuran-5-carboxylic acid
SMILESO=C(O)c1cc2c(c(OCc3ccccc3)c1OCc1ccccc1)C(=O)O/C2=C\CO
InChIInChI=1S/C25H20O7/c26-12-11-20-18-13-19(24(27)28)22(30-14-16-7-3-1-4-8-16)23(21(18)25(29)32-20)31-15-17-9-5-2-6-10-17/h1-11,13,26H,12,14-15H2,(H,27,28)/b20-11-
InChIKeyCPURIBJNJRJCFL-JAIQZWGSSA-N
MW432.43 g/mol
LogP4.05
Rot. Bonds8

About (3Z)-3-(2-hydroxyethylidene)-1-oxo-6,7-bis(phenylmethoxy)-2-benzofuran-5-carboxylic acid

(3Z)-3-(2-hydroxyethylidene)-1-oxo-6,7-bis(phenylmethoxy)-2-benzofuran-5-carboxylic acid (PubChem CID 12068909) has the molecular formula C25H20O7 and a molecular weight of 432.43 g/mol. Its IUPAC name is (3Z)-3-(2-hydroxyethylidene)-1-oxo-6,7-bis(phenylmethoxy)-2-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name(3Z)-3-(2-hydroxyethylidene)-1-oxo-6,7-bis(phenylmethoxy)-2-benzofuran-5-carboxylic acid
PubChem CID12068909
Molecular FormulaC25H20O7
Molecular Weight432.43 g/mol
Exact Mass432.12
IUPAC Name(3Z)-3-(2-hydroxyethylidene)-1-oxo-6,7-bis(phenylmethoxy)-2-benzofuran-5-carboxylic acid
SMILESO=C(O)c1cc2c(c(OCc3ccccc3)c1OCc1ccccc1)C(=O)O/C2=C\CO
InChIInChI=1S/C25H20O7/c26-12-11-20-18-13-19(24(27)28)22(30-14-16-7-3-1-4-8-16)23(21(18)25(29)32-20)31-15-17-9-5-2-6-10-17/h1-11,13,26H,12,14-15H2,(H,27,28)/b20-11-
InChIKeyCPURIBJNJRJCFL-JAIQZWGSSA-N
XLogP4.05
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-dihydroxy-2-phenylmethoxybenzoic acid
CID 118873136
3-hydroxy-2-phenylmethoxybenzoic acid
CID 67658329
3-butylidene-7-phenylmethoxy-2-benzofuran-1-one
CID 71377902
2,3,5-trifluoro-4-phenylmethoxybenzoic acid
CID 163233773
5-fluoro-2-phenylmethoxy-3-(trifluoromethyl)benzoic acid
CID 19888148
CID 6334341
CID 6334341
5-formyl-4-oxo-3-phenylmethoxy-1H-pyridine-2-carboxylic acid
CID 88863108
3,4-difluoro-2-phenylmethoxybenzoic acid
CID 151244602
2-bromo-5-phenylmethoxybenzoic acid
CID 15891190
4-methoxy-2-methyl-3-phenylmethoxybenzoic acid
CID 141015234
4-methoxycarbonyl-2-methyl-3-phenylmethoxybenzoic acid
CID 90164151
3-hydroxy-2-methyl-4,5-bis(phenylmethoxy)benzoic acid
CID 175815077

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(2-hydroxyethylidene)-1-oxo-6,7-bis(phenylmethoxy)-2-benzofuran-5-carboxylic acid?
The IUPAC name of (3Z)-3-(2-hydroxyethylidene)-1-oxo-6,7-bis(phenylmethoxy)-2-benzofuran-5-carboxylic acid (CID 12068909) is (3Z)-3-(2-hydroxyethylidene)-1-oxo-6,7-bis(phenylmethoxy)-2-benzofuran-5-carboxylic acid.
What is the SMILES notation for (3Z)-3-(2-hydroxyethylidene)-1-oxo-6,7-bis(phenylmethoxy)-2-benzofuran-5-carboxylic acid?
The canonical SMILES for (3Z)-3-(2-hydroxyethylidene)-1-oxo-6,7-bis(phenylmethoxy)-2-benzofuran-5-carboxylic acid is O=C(O)c1cc2c(c(OCc3ccccc3)c1OCc1ccccc1)C(=O)O/C2=C\CO.
What is the InChIKey of (3Z)-3-(2-hydroxyethylidene)-1-oxo-6,7-bis(phenylmethoxy)-2-benzofuran-5-carboxylic acid?
The InChIKey is CPURIBJNJRJCFL-JAIQZWGSSA-N. The full InChI is InChI=1S/C25H20O7/c26-12-11-20-18-13-19(24(27)28)22(30-14-16-7-3-1-4-8-16)23(21(18)25(29)32-20)31-15-17-9-5-2-6-10-17/h1-11,13,26H,12,14-15H2,(H,27,28)/b20-11-.
What are the key properties of (3Z)-3-(2-hydroxyethylidene)-1-oxo-6,7-bis(phenylmethoxy)-2-benzofuran-5-carboxylic acid?
(3Z)-3-(2-hydroxyethylidene)-1-oxo-6,7-bis(phenylmethoxy)-2-benzofuran-5-carboxylic acid has a molecular weight of 432.43 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(2-hydroxyethylidene)-1-oxo-6,7-bis(phenylmethoxy)-2-benzofuran-5-carboxylic acid is sourced from PubChem (CID 12068909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).