2-[3-(carboxymethyl)-5-[2-(4-hydroxyphenyl)ethenyl]phenyl]acetic acid

C18H16O5 — CID 67436892

IUPAC2-[3-(carboxymethyl)-5-[2-(4-hydroxyphenyl)ethenyl]phenyl]acetic acid
SMILESO=C(O)Cc1cc(C=Cc2ccc(O)cc2)cc(CC(=O)O)c1
InChIInChI=1S/C18H16O5/c19-16-5-3-12(4-6-16)1-2-13-7-14(10-17(20)21)9-15(8-13)11-18(22)23/h1-9,19H,10-11H2,(H,20,21)(H,22,23)
InChIKeyNSTHGHPZKUWSJN-UHFFFAOYSA-N
MW312.32 g/mol
LogP2.82
Rot. Bonds6

About 2-[3-(carboxymethyl)-5-[2-(4-hydroxyphenyl)ethenyl]phenyl]acetic acid

2-[3-(carboxymethyl)-5-[2-(4-hydroxyphenyl)ethenyl]phenyl]acetic acid (PubChem CID 67436892) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is 2-[3-(carboxymethyl)-5-[2-(4-hydroxyphenyl)ethenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(carboxymethyl)-5-[2-(4-hydroxyphenyl)ethenyl]phenyl]acetic acid
PubChem CID67436892
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name2-[3-(carboxymethyl)-5-[2-(4-hydroxyphenyl)ethenyl]phenyl]acetic acid
SMILESO=C(O)Cc1cc(C=Cc2ccc(O)cc2)cc(CC(=O)O)c1
InChIInChI=1S/C18H16O5/c19-16-5-3-12(4-6-16)1-2-13-7-14(10-17(20)21)9-15(8-13)11-18(22)23/h1-9,19H,10-11H2,(H,20,21)(H,22,23)
InChIKeyNSTHGHPZKUWSJN-UHFFFAOYSA-N
XLogP2.82
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-2-[3,5-bis[(E)-2-[4-(carboxymethyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]acetic acid;ethane
CID 145426208
2-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]phenyl]acetic acid
CID 12818880
(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
2-[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]acetic acid
CID 75052814
tris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum
CID 153328544
2-(4-prop-1-enylphenyl)acetic acid
CID 70128310
3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)prop-2-enoic acid
CID 70212366
5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;methane
CID 74438837
4-(2-phenylethenyl)phenol
CID 157400568
4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenol
CID 52942315
5-(4-hydroxyphenyl)pent-4-enoic acid
CID 67881983
ethanol;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 159734710

Frequently Asked Questions

What is the IUPAC name of 2-[3-(carboxymethyl)-5-[2-(4-hydroxyphenyl)ethenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-(carboxymethyl)-5-[2-(4-hydroxyphenyl)ethenyl]phenyl]acetic acid (CID 67436892) is 2-[3-(carboxymethyl)-5-[2-(4-hydroxyphenyl)ethenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-(carboxymethyl)-5-[2-(4-hydroxyphenyl)ethenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-(carboxymethyl)-5-[2-(4-hydroxyphenyl)ethenyl]phenyl]acetic acid is O=C(O)Cc1cc(C=Cc2ccc(O)cc2)cc(CC(=O)O)c1.
What is the InChIKey of 2-[3-(carboxymethyl)-5-[2-(4-hydroxyphenyl)ethenyl]phenyl]acetic acid?
The InChIKey is NSTHGHPZKUWSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5/c19-16-5-3-12(4-6-16)1-2-13-7-14(10-17(20)21)9-15(8-13)11-18(22)23/h1-9,19H,10-11H2,(H,20,21)(H,22,23).
What are the key properties of 2-[3-(carboxymethyl)-5-[2-(4-hydroxyphenyl)ethenyl]phenyl]acetic acid?
2-[3-(carboxymethyl)-5-[2-(4-hydroxyphenyl)ethenyl]phenyl]acetic acid has a molecular weight of 312.32 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(carboxymethyl)-5-[2-(4-hydroxyphenyl)ethenyl]phenyl]acetic acid is sourced from PubChem (CID 67436892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).