2-[(4-ethenylphenyl)methoxycarbonyl]terephthalic acid

C18H14O6 — CID 54141811

IUPAC2-[(4-ethenylphenyl)methoxycarbonyl]terephthalic acid
SMILESC=Cc1ccc(COC(=O)c2cc(C(=O)O)ccc2C(=O)O)cc1
InChIInChI=1S/C18H14O6/c1-2-11-3-5-12(6-4-11)10-24-18(23)15-9-13(16(19)20)7-8-14(15)17(21)22/h2-9H,1,10H2,(H,19,20)(H,21,22)
InChIKeyOBPUSKHQBGBOCP-UHFFFAOYSA-N
MW326.30 g/mol
LogP3.08
Rot. Bonds6

About 2-[(4-ethenylphenyl)methoxycarbonyl]terephthalic acid

2-[(4-ethenylphenyl)methoxycarbonyl]terephthalic acid (PubChem CID 54141811) has the molecular formula C18H14O6 and a molecular weight of 326.30 g/mol. Its IUPAC name is 2-[(4-ethenylphenyl)methoxycarbonyl]terephthalic acid.

Molecular Properties

Compound Name2-[(4-ethenylphenyl)methoxycarbonyl]terephthalic acid
PubChem CID54141811
Molecular FormulaC18H14O6
Molecular Weight326.30 g/mol
Exact Mass326.08
IUPAC Name2-[(4-ethenylphenyl)methoxycarbonyl]terephthalic acid
SMILESC=Cc1ccc(COC(=O)c2cc(C(=O)O)ccc2C(=O)O)cc1
InChIInChI=1S/C18H14O6/c1-2-11-3-5-12(6-4-11)10-24-18(23)15-9-13(16(19)20)7-8-14(15)17(21)22/h2-9H,1,10H2,(H,19,20)(H,21,22)
InChIKeyOBPUSKHQBGBOCP-UHFFFAOYSA-N
XLogP3.08
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenylmethoxycarbonylterephthalic acid
CID 69248635
bis[(4-ethenylphenyl)methyl] 2,5-diacetylbenzene-1,4-dicarboxylate
CID 164789063
bis[(4-ethenylphenyl)methyl] benzene-1,3-dicarboxylate
CID 71422704
4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid
CID 58500782
(4-ethenylphenyl)methyl 5-acetylthiophene-2-carboxylate
CID 172538888
3-[(4-ethenylphenyl)methoxy]benzoic acid
CID 168678013
(4-ethenylphenyl)methyl 4-(ethylamino)benzoate
CID 89090655
4-ethenylphthalic acid
CID 90982643
(4-ethenylphenyl)methyl 4-methylsulfanylthiophene-3-carboxylate
CID 172538905
(4-ethenylphenyl)methyl 4-azidobenzoate
CID 138593704
4-ethenylbenzoic acid;silver
CID 58108047
(4-ethenylphenyl)methyl 4-ethoxycarbonyloxybenzoate
CID 122625881

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethenylphenyl)methoxycarbonyl]terephthalic acid?
The IUPAC name of 2-[(4-ethenylphenyl)methoxycarbonyl]terephthalic acid (CID 54141811) is 2-[(4-ethenylphenyl)methoxycarbonyl]terephthalic acid.
What is the SMILES notation for 2-[(4-ethenylphenyl)methoxycarbonyl]terephthalic acid?
The canonical SMILES for 2-[(4-ethenylphenyl)methoxycarbonyl]terephthalic acid is C=Cc1ccc(COC(=O)c2cc(C(=O)O)ccc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-ethenylphenyl)methoxycarbonyl]terephthalic acid?
The InChIKey is OBPUSKHQBGBOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O6/c1-2-11-3-5-12(6-4-11)10-24-18(23)15-9-13(16(19)20)7-8-14(15)17(21)22/h2-9H,1,10H2,(H,19,20)(H,21,22).
What are the key properties of 2-[(4-ethenylphenyl)methoxycarbonyl]terephthalic acid?
2-[(4-ethenylphenyl)methoxycarbonyl]terephthalic acid has a molecular weight of 326.30 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethenylphenyl)methoxycarbonyl]terephthalic acid is sourced from PubChem (CID 54141811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).