2-[2,3-bis(carboxymethyl)-5-[(E)-2-phenylethenyl]phenyl]acetic acid

C20H18O6 — CID 122584891

IUPAC2-[2,3-bis(carboxymethyl)-5-[(E)-2-phenylethenyl]phenyl]acetic acid
SMILESO=C(O)Cc1cc(/C=C/c2ccccc2)cc(CC(=O)O)c1CC(=O)O
InChIInChI=1S/C20H18O6/c21-18(22)10-15-8-14(7-6-13-4-2-1-3-5-13)9-16(11-19(23)24)17(15)12-20(25)26/h1-9H,10-12H2,(H,21,22)(H,23,24)(H,25,26)/b7-6+
InChIKeyXINDWMIWLBBGLQ-VOTSOKGWSA-N
MW354.36 g/mol
LogP2.74
Rot. Bonds8

About 2-[2,3-bis(carboxymethyl)-5-[(E)-2-phenylethenyl]phenyl]acetic acid

2-[2,3-bis(carboxymethyl)-5-[(E)-2-phenylethenyl]phenyl]acetic acid (PubChem CID 122584891) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is 2-[2,3-bis(carboxymethyl)-5-[(E)-2-phenylethenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2,3-bis(carboxymethyl)-5-[(E)-2-phenylethenyl]phenyl]acetic acid
PubChem CID122584891
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name2-[2,3-bis(carboxymethyl)-5-[(E)-2-phenylethenyl]phenyl]acetic acid
SMILESO=C(O)Cc1cc(/C=C/c2ccccc2)cc(CC(=O)O)c1CC(=O)O
InChIInChI=1S/C20H18O6/c21-18(22)10-15-8-14(7-6-13-4-2-1-3-5-13)9-16(11-19(23)24)17(15)12-20(25)26/h1-9H,10-12H2,(H,21,22)(H,23,24)(H,25,26)/b7-6+
InChIKeyXINDWMIWLBBGLQ-VOTSOKGWSA-N
XLogP2.74
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.74
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

stilbene;sulfuric acid
CID 67612140
acetic acid;stilbene
CID 172803728
2-[4-[(E)-2-[3,5-bis[(E)-2-[4-(carboxymethyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]acetic acid;ethane
CID 145426208
propanedioate;(E)-stilbene
CID 19773481
2-[3-(carboxymethyl)-5-[2-(4-hydroxyphenyl)ethenyl]phenyl]acetic acid
CID 67436892
2-[3-[(E)-2-phenylethenyl]phenyl]acetamide
CID 69082442
2-ethyl-5-[(E)-2-phenylethenyl]benzene-1,3-diol
CID 6439521
CID 70567885
CID 70567885
CID 70569152
CID 70569152
2-[(E)-2-phenylethenyl]azulene
CID 12674002
2-[(E)-3-phenylprop-2-enyl]sulfanylacetic acid
CID 23172742
1-[2,3-diacetyl-5-(2-phenylethenyl)phenyl]ethanone
CID 91565814

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis(carboxymethyl)-5-[(E)-2-phenylethenyl]phenyl]acetic acid?
The IUPAC name of 2-[2,3-bis(carboxymethyl)-5-[(E)-2-phenylethenyl]phenyl]acetic acid (CID 122584891) is 2-[2,3-bis(carboxymethyl)-5-[(E)-2-phenylethenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2,3-bis(carboxymethyl)-5-[(E)-2-phenylethenyl]phenyl]acetic acid?
The canonical SMILES for 2-[2,3-bis(carboxymethyl)-5-[(E)-2-phenylethenyl]phenyl]acetic acid is O=C(O)Cc1cc(/C=C/c2ccccc2)cc(CC(=O)O)c1CC(=O)O.
What is the InChIKey of 2-[2,3-bis(carboxymethyl)-5-[(E)-2-phenylethenyl]phenyl]acetic acid?
The InChIKey is XINDWMIWLBBGLQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H18O6/c21-18(22)10-15-8-14(7-6-13-4-2-1-3-5-13)9-16(11-19(23)24)17(15)12-20(25)26/h1-9H,10-12H2,(H,21,22)(H,23,24)(H,25,26)/b7-6+.
What are the key properties of 2-[2,3-bis(carboxymethyl)-5-[(E)-2-phenylethenyl]phenyl]acetic acid?
2-[2,3-bis(carboxymethyl)-5-[(E)-2-phenylethenyl]phenyl]acetic acid has a molecular weight of 354.36 g/mol, XLogP of 2.74, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis(carboxymethyl)-5-[(E)-2-phenylethenyl]phenyl]acetic acid is sourced from PubChem (CID 122584891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).