3-[3-[5-(2-carboxyethenyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enoic acid

C18H14O6 — CID 73319213

IUPAC3-[3-[5-(2-carboxyethenyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(O)c(-c2cc(C=CC(=O)O)ccc2O)c1
InChIInChI=1S/C18H14O6/c19-15-5-1-11(3-7-17(21)22)9-13(15)14-10-12(2-6-16(14)20)4-8-18(23)24/h1-10,19-20H,(H,21,22)(H,23,24)
InChIKeyBAAOJOIKEMMQAG-UHFFFAOYSA-N
MW326.30 g/mol
LogP2.96
Rot. Bonds5

About 3-[3-[5-(2-carboxyethenyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enoic acid

3-[3-[5-(2-carboxyethenyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enoic acid (PubChem CID 73319213) has the molecular formula C18H14O6 and a molecular weight of 326.30 g/mol. Its IUPAC name is 3-[3-[5-(2-carboxyethenyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[5-(2-carboxyethenyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enoic acid
PubChem CID73319213
Molecular FormulaC18H14O6
Molecular Weight326.30 g/mol
Exact Mass326.08
IUPAC Name3-[3-[5-(2-carboxyethenyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(O)c(-c2cc(C=CC(=O)O)ccc2O)c1
InChIInChI=1S/C18H14O6/c19-15-5-1-11(3-7-17(21)22)9-13(15)14-10-12(2-6-16(14)20)4-8-18(23)24/h1-10,19-20H,(H,21,22)(H,23,24)
InChIKeyBAAOJOIKEMMQAG-UHFFFAOYSA-N
XLogP2.96
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid
CID 175480823
(E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)phenyl]prop-2-enoic acid
CID 71503444
(E)-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)prop-2-enoic acid
CID 175665468
tris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum
CID 153328544
bis(1,1'-biphenyl);carbonic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 174847074
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
(E)-3-(3-hydroxy-4-nitrosophenyl)prop-2-enoic acid
CID 88958363
trisodium;hydride;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174973622
3-[4-hydroxy-3-(3-phenylprop-2-enoyl)phenyl]prop-2-enoic acid
CID 54370841
(E)-3-(4-hydroxy-3-propylphenyl)prop-2-enoic acid
CID 174480631

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-(2-carboxyethenyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[5-(2-carboxyethenyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enoic acid (CID 73319213) is 3-[3-[5-(2-carboxyethenyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[5-(2-carboxyethenyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[5-(2-carboxyethenyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(O)c(-c2cc(C=CC(=O)O)ccc2O)c1.
What is the InChIKey of 3-[3-[5-(2-carboxyethenyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enoic acid?
The InChIKey is BAAOJOIKEMMQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O6/c19-15-5-1-11(3-7-17(21)22)9-13(15)14-10-12(2-6-16(14)20)4-8-18(23)24/h1-10,19-20H,(H,21,22)(H,23,24).
What are the key properties of 3-[3-[5-(2-carboxyethenyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enoic acid?
3-[3-[5-(2-carboxyethenyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enoic acid has a molecular weight of 326.30 g/mol, XLogP of 2.96, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-(2-carboxyethenyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 73319213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).