4-[2-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]ethenyl]phthalic acid

C20H18O6 — CID 57043810

IUPAC4-[2-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]ethenyl]phthalic acid
SMILESCC1(c2cccc(C=Cc3ccc(C(=O)O)c(C(=O)O)c3)c2)OCCO1
InChIInChI=1S/C20H18O6/c1-20(25-9-10-26-20)15-4-2-3-13(11-15)5-6-14-7-8-16(18(21)22)17(12-14)19(23)24/h2-8,11-12H,9-10H2,1H3,(H,21,22)(H,23,24)
InChIKeyCPOACRXTNRTFHX-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.47
Rot. Bonds5

About 4-[2-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]ethenyl]phthalic acid

4-[2-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]ethenyl]phthalic acid (PubChem CID 57043810) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is 4-[2-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]ethenyl]phthalic acid.

Molecular Properties

Compound Name4-[2-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]ethenyl]phthalic acid
PubChem CID57043810
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name4-[2-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]ethenyl]phthalic acid
SMILESCC1(c2cccc(C=Cc3ccc(C(=O)O)c(C(=O)O)c3)c2)OCCO1
InChIInChI=1S/C20H18O6/c1-20(25-9-10-26-20)15-4-2-3-13(11-15)5-6-14-7-8-16(18(21)22)17(12-14)19(23)24/h2-8,11-12H,9-10H2,1H3,(H,21,22)(H,23,24)
InChIKeyCPOACRXTNRTFHX-UHFFFAOYSA-N
XLogP3.47
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-(2-methyl-1,3-dioxolan-2-yl)benzoic acid
CID 71325821
2-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]carbamoyl]benzoic acid
CID 90451427
[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]phosphane
CID 88999598
2-[[3-(2-methyl-1,3-dioxolan-2-yl)anilino]methylidene]propanedinitrile
CID 168543527
2-bromo-4-(2-phenylethenyl)benzoic acid
CID 57235954
2-acetamido-5-[(E)-2-phenylethenyl]benzoic acid
CID 18405742
2-acetamido-5-(2-phenylethenyl)benzoic acid
CID 70120363
4-ethenylphthalic acid
CID 90982643
1-[3-(3-hydroxyprop-1-enyl)phenyl]cyclopropane-1-carboxylic acid
CID 169453995
1-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]ethanone
CID 10845946
4-ethenyl-2-methylbenzoic acid;oxirane
CID 175584367
N-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methyl]oxirane-2-carboxamide
CID 154880267

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]ethenyl]phthalic acid?
The IUPAC name of 4-[2-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]ethenyl]phthalic acid (CID 57043810) is 4-[2-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]ethenyl]phthalic acid.
What is the SMILES notation for 4-[2-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]ethenyl]phthalic acid?
The canonical SMILES for 4-[2-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]ethenyl]phthalic acid is CC1(c2cccc(C=Cc3ccc(C(=O)O)c(C(=O)O)c3)c2)OCCO1.
What is the InChIKey of 4-[2-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]ethenyl]phthalic acid?
The InChIKey is CPOACRXTNRTFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O6/c1-20(25-9-10-26-20)15-4-2-3-13(11-15)5-6-14-7-8-16(18(21)22)17(12-14)19(23)24/h2-8,11-12H,9-10H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 4-[2-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]ethenyl]phthalic acid?
4-[2-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]ethenyl]phthalic acid has a molecular weight of 354.36 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]ethenyl]phthalic acid is sourced from PubChem (CID 57043810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).