5-[2-[4-[2-(3-carboxy-4-hydroxyphenyl)ethenyl]naphthalen-1-yl]ethenyl]-2-hydroxybenzoic acid

C28H20O6 — CID 54009413

IUPAC5-[2-[4-[2-(3-carboxy-4-hydroxyphenyl)ethenyl]naphthalen-1-yl]ethenyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(C=Cc2ccc(C=Cc3ccc(O)c(C(=O)O)c3)c3ccccc23)ccc1O
InChIInChI=1S/C28H20O6/c29-25-13-7-17(15-23(25)27(31)32)5-9-19-11-12-20(22-4-2-1-3-21(19)22)10-6-18-8-14-26(30)24(16-18)28(33)34/h1-16,29-30H,(H,31,32)(H,33,34)
InChIKeyKRFUXUOEOIOEJA-UHFFFAOYSA-N
MW452.46 g/mol
LogP5.99
Rot. Bonds6

About 5-[2-[4-[2-(3-carboxy-4-hydroxyphenyl)ethenyl]naphthalen-1-yl]ethenyl]-2-hydroxybenzoic acid

5-[2-[4-[2-(3-carboxy-4-hydroxyphenyl)ethenyl]naphthalen-1-yl]ethenyl]-2-hydroxybenzoic acid (PubChem CID 54009413) has the molecular formula C28H20O6 and a molecular weight of 452.46 g/mol. Its IUPAC name is 5-[2-[4-[2-(3-carboxy-4-hydroxyphenyl)ethenyl]naphthalen-1-yl]ethenyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[2-[4-[2-(3-carboxy-4-hydroxyphenyl)ethenyl]naphthalen-1-yl]ethenyl]-2-hydroxybenzoic acid
PubChem CID54009413
Molecular FormulaC28H20O6
Molecular Weight452.46 g/mol
Exact Mass452.13
IUPAC Name5-[2-[4-[2-(3-carboxy-4-hydroxyphenyl)ethenyl]naphthalen-1-yl]ethenyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(C=Cc2ccc(C=Cc3ccc(O)c(C(=O)O)c3)c3ccccc23)ccc1O
InChIInChI=1S/C28H20O6/c29-25-13-7-17(15-23(25)27(31)32)5-9-19-11-12-20(22-4-2-1-3-21(19)22)10-6-18-8-14-26(30)24(16-18)28(33)34/h1-16,29-30H,(H,31,32)(H,33,34)
InChIKeyKRFUXUOEOIOEJA-UHFFFAOYSA-N
XLogP5.99
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.46
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[2-[2-(3-carboxy-4-hydroxyphenyl)ethenyl]phenyl]ethenyl]-2-hydroxybenzoic acid
CID 54231084
5-[2-(2,5-dihydroxyphenyl)ethenyl]-2-hydroxybenzoic acid
CID 1347
5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-hydroxybenzoic acid
CID 59595410
2-hydroxy-5-[(E)-2-[4-(phenylsulfamoyl)phenyl]ethenyl]benzoic acid
CID 166033666
5-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-2-hydroxybenzoic acid
CID 18991498
5-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-2-hydroxybenzoic acid
CID 59693534
2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)benzoic acid
CID 66771929
3-[2-(4-bromonaphthalen-1-yl)ethenyl]benzoic acid
CID 70566086
2-hydroxy-5-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]benzoic acid
CID 88999310
4-prop-1-enylnaphthalene-1-carboxylic acid
CID 139748494
2-hydroxy-5-methanehydrazonoylbenzoic acid
CID 168528918
2-hydroxybenzoic acid;praseodymium
CID 87786006

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[2-(3-carboxy-4-hydroxyphenyl)ethenyl]naphthalen-1-yl]ethenyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[2-[4-[2-(3-carboxy-4-hydroxyphenyl)ethenyl]naphthalen-1-yl]ethenyl]-2-hydroxybenzoic acid (CID 54009413) is 5-[2-[4-[2-(3-carboxy-4-hydroxyphenyl)ethenyl]naphthalen-1-yl]ethenyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[2-[4-[2-(3-carboxy-4-hydroxyphenyl)ethenyl]naphthalen-1-yl]ethenyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[2-[4-[2-(3-carboxy-4-hydroxyphenyl)ethenyl]naphthalen-1-yl]ethenyl]-2-hydroxybenzoic acid is O=C(O)c1cc(C=Cc2ccc(C=Cc3ccc(O)c(C(=O)O)c3)c3ccccc23)ccc1O.
What is the InChIKey of 5-[2-[4-[2-(3-carboxy-4-hydroxyphenyl)ethenyl]naphthalen-1-yl]ethenyl]-2-hydroxybenzoic acid?
The InChIKey is KRFUXUOEOIOEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20O6/c29-25-13-7-17(15-23(25)27(31)32)5-9-19-11-12-20(22-4-2-1-3-21(19)22)10-6-18-8-14-26(30)24(16-18)28(33)34/h1-16,29-30H,(H,31,32)(H,33,34).
What are the key properties of 5-[2-[4-[2-(3-carboxy-4-hydroxyphenyl)ethenyl]naphthalen-1-yl]ethenyl]-2-hydroxybenzoic acid?
5-[2-[4-[2-(3-carboxy-4-hydroxyphenyl)ethenyl]naphthalen-1-yl]ethenyl]-2-hydroxybenzoic acid has a molecular weight of 452.46 g/mol, XLogP of 5.99, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[2-(3-carboxy-4-hydroxyphenyl)ethenyl]naphthalen-1-yl]ethenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 54009413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).