3-hydroxy-4-[(E)-2-(7-hydroxy-2-methylnaphthalen-1-yl)ethenyl]benzoic acid

C20H16O4 — CID 147667852

IUPAC3-hydroxy-4-[(E)-2-(7-hydroxy-2-methylnaphthalen-1-yl)ethenyl]benzoic acid
SMILESCc1ccc2ccc(O)cc2c1/C=C/c1ccc(C(=O)O)cc1O
InChIInChI=1S/C20H16O4/c1-12-2-3-13-6-8-16(21)11-18(13)17(12)9-7-14-4-5-15(20(23)24)10-19(14)22/h2-11,21-22H,1H3,(H,23,24)/b9-7+
InChIKeyGMQRASDYFOZMHV-VQHVLOKHSA-N
MW320.34 g/mol
LogP4.43
Rot. Bonds3

About 3-hydroxy-4-[(E)-2-(7-hydroxy-2-methylnaphthalen-1-yl)ethenyl]benzoic acid

3-hydroxy-4-[(E)-2-(7-hydroxy-2-methylnaphthalen-1-yl)ethenyl]benzoic acid (PubChem CID 147667852) has the molecular formula C20H16O4 and a molecular weight of 320.34 g/mol. Its IUPAC name is 3-hydroxy-4-[(E)-2-(7-hydroxy-2-methylnaphthalen-1-yl)ethenyl]benzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[(E)-2-(7-hydroxy-2-methylnaphthalen-1-yl)ethenyl]benzoic acid
PubChem CID147667852
Molecular FormulaC20H16O4
Molecular Weight320.34 g/mol
Exact Mass320.10
IUPAC Name3-hydroxy-4-[(E)-2-(7-hydroxy-2-methylnaphthalen-1-yl)ethenyl]benzoic acid
SMILESCc1ccc2ccc(O)cc2c1/C=C/c1ccc(C(=O)O)cc1O
InChIInChI=1S/C20H16O4/c1-12-2-3-13-6-8-16(21)11-18(13)17(12)9-7-14-4-5-15(20(23)24)10-19(14)22/h2-11,21-22H,1H3,(H,23,24)/b9-7+
InChIKeyGMQRASDYFOZMHV-VQHVLOKHSA-N
XLogP4.43
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(E)-2-(7-hydroxy-2-methylnaphthalen-1-yl)ethenyl]benzoic acid?
The IUPAC name of 3-hydroxy-4-[(E)-2-(7-hydroxy-2-methylnaphthalen-1-yl)ethenyl]benzoic acid (CID 147667852) is 3-hydroxy-4-[(E)-2-(7-hydroxy-2-methylnaphthalen-1-yl)ethenyl]benzoic acid.
What is the SMILES notation for 3-hydroxy-4-[(E)-2-(7-hydroxy-2-methylnaphthalen-1-yl)ethenyl]benzoic acid?
The canonical SMILES for 3-hydroxy-4-[(E)-2-(7-hydroxy-2-methylnaphthalen-1-yl)ethenyl]benzoic acid is Cc1ccc2ccc(O)cc2c1/C=C/c1ccc(C(=O)O)cc1O.
What is the InChIKey of 3-hydroxy-4-[(E)-2-(7-hydroxy-2-methylnaphthalen-1-yl)ethenyl]benzoic acid?
The InChIKey is GMQRASDYFOZMHV-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H16O4/c1-12-2-3-13-6-8-16(21)11-18(13)17(12)9-7-14-4-5-15(20(23)24)10-19(14)22/h2-11,21-22H,1H3,(H,23,24)/b9-7+.
What are the key properties of 3-hydroxy-4-[(E)-2-(7-hydroxy-2-methylnaphthalen-1-yl)ethenyl]benzoic acid?
3-hydroxy-4-[(E)-2-(7-hydroxy-2-methylnaphthalen-1-yl)ethenyl]benzoic acid has a molecular weight of 320.34 g/mol, XLogP of 4.43, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(E)-2-(7-hydroxy-2-methylnaphthalen-1-yl)ethenyl]benzoic acid is sourced from PubChem (CID 147667852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).