2-[4-[(E)-2-[3,5-bis[(E)-2-[4-(carboxymethyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]acetic acid;ethane

C38H36O6 — CID 145426208

IUPAC2-[4-[(E)-2-[3,5-bis[(E)-2-[4-(carboxymethyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]acetic acid;ethane
SMILESCC.O=C(O)Cc1ccc(/C=C/c2cc(/C=C/c3ccc(CC(=O)O)cc3)cc(/C=C/c3ccc(CC(=O)O)cc3)c2)cc1
InChIInChI=1S/C36H30O6.C2H6/c37-34(38)22-28-10-1-25(2-11-28)7-16-31-19-32(17-8-26-3-12-29(13-4-26)23-35(39)40)21-33(20-31)18-9-27-5-14-30(15-6-27)24-36(41)42;1-2/h1-21H,22-24H2,(H,37,38)(H,39,40)(H,41,42);1-2H3/b16-7+,17-8+,18-9+;
InChIKeyHZIDMKYZMNNPIS-KGJMFOAOSA-N
MW588.70 g/mol
LogP8.11
Rot. Bonds12

About 2-[4-[(E)-2-[3,5-bis[(E)-2-[4-(carboxymethyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]acetic acid;ethane

2-[4-[(E)-2-[3,5-bis[(E)-2-[4-(carboxymethyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]acetic acid;ethane (PubChem CID 145426208) has the molecular formula C38H36O6 and a molecular weight of 588.70 g/mol. Its IUPAC name is 2-[4-[(E)-2-[3,5-bis[(E)-2-[4-(carboxymethyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]acetic acid;ethane.

Molecular Properties

Compound Name2-[4-[(E)-2-[3,5-bis[(E)-2-[4-(carboxymethyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]acetic acid;ethane
PubChem CID145426208
Molecular FormulaC38H36O6
Molecular Weight588.70 g/mol
Exact Mass588.25
IUPAC Name2-[4-[(E)-2-[3,5-bis[(E)-2-[4-(carboxymethyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]acetic acid;ethane
SMILESCC.O=C(O)Cc1ccc(/C=C/c2cc(/C=C/c3ccc(CC(=O)O)cc3)cc(/C=C/c3ccc(CC(=O)O)cc3)c2)cc1
InChIInChI=1S/C36H30O6.C2H6/c37-34(38)22-28-10-1-25(2-11-28)7-16-31-19-32(17-8-26-3-12-29(13-4-26)23-35(39)40)21-33(20-31)18-9-27-5-14-30(15-6-27)24-36(41)42;1-2/h1-21H,22-24H2,(H,37,38)(H,39,40)(H,41,42);1-2H3/b16-7+,17-8+,18-9+;
InChIKeyHZIDMKYZMNNPIS-KGJMFOAOSA-N
XLogP8.11
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.70
LogP ≤ 58.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[(E)-2-[3,5-bis[(E)-2-[4-(carboxymethyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]acetic acid;ethane with MolForge

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Related Compounds

2-(4-prop-1-enylphenyl)acetic acid
CID 70128310
2-[3-(carboxymethyl)-5-[2-(4-hydroxyphenyl)ethenyl]phenyl]acetic acid
CID 67436892
2-[4-[(1E)-buta-1,3-dienyl]phenyl]acetic acid
CID 143366229
2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]acetic acid
CID 176907777
ethyl 2-[4-[(E)-2-[3-[(E)-2-[4-(2-ethoxy-2-oxoethyl)phenyl]ethenyl]-5-[(E)-2-[4-(2-oxopropyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]acetate
CID 135273843
lithium;carbanide;2-(4-methylphenyl)acetic acid
CID 161212911
2-[4-(6-aminohex-1-enyl)phenyl]acetic acid
CID 54019065
2-[2,3-bis(carboxymethyl)-5-[(E)-2-phenylethenyl]phenyl]acetic acid
CID 122584891
2-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl]acetamide
CID 68956435
2-(3,5-dimethylphenyl)acetic acid;ethane
CID 143170600
2-[4-[(E)-2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]phenyl]acetic acid
CID 87597036
2-[4-(ethylsulfonylmethyl)phenyl]acetic acid
CID 105345558

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[3,5-bis[(E)-2-[4-(carboxymethyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]acetic acid;ethane?
The IUPAC name of 2-[4-[(E)-2-[3,5-bis[(E)-2-[4-(carboxymethyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]acetic acid;ethane (CID 145426208) is 2-[4-[(E)-2-[3,5-bis[(E)-2-[4-(carboxymethyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]acetic acid;ethane.
What is the SMILES notation for 2-[4-[(E)-2-[3,5-bis[(E)-2-[4-(carboxymethyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]acetic acid;ethane?
The canonical SMILES for 2-[4-[(E)-2-[3,5-bis[(E)-2-[4-(carboxymethyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]acetic acid;ethane is CC.O=C(O)Cc1ccc(/C=C/c2cc(/C=C/c3ccc(CC(=O)O)cc3)cc(/C=C/c3ccc(CC(=O)O)cc3)c2)cc1.
What is the InChIKey of 2-[4-[(E)-2-[3,5-bis[(E)-2-[4-(carboxymethyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]acetic acid;ethane?
The InChIKey is HZIDMKYZMNNPIS-KGJMFOAOSA-N. The full InChI is InChI=1S/C36H30O6.C2H6/c37-34(38)22-28-10-1-25(2-11-28)7-16-31-19-32(17-8-26-3-12-29(13-4-26)23-35(39)40)21-33(20-31)18-9-27-5-14-30(15-6-27)24-36(41)42;1-2/h1-21H,22-24H2,(H,37,38)(H,39,40)(H,41,42);1-2H3/b16-7+,17-8+,18-9+;.
What are the key properties of 2-[4-[(E)-2-[3,5-bis[(E)-2-[4-(carboxymethyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]acetic acid;ethane?
2-[4-[(E)-2-[3,5-bis[(E)-2-[4-(carboxymethyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]acetic acid;ethane has a molecular weight of 588.70 g/mol, XLogP of 8.11, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[3,5-bis[(E)-2-[4-(carboxymethyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]acetic acid;ethane is sourced from PubChem (CID 145426208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).