2-[(4-methoxycarbonylphenyl)methyl]prop-2-enoic acid

C12H12O4 — CID 57123056

IUPAC2-[(4-methoxycarbonylphenyl)methyl]prop-2-enoic acid
SMILESC=C(Cc1ccc(C(=O)OC)cc1)C(=O)O
InChIInChI=1S/C12H12O4/c1-8(11(13)14)7-9-3-5-10(6-4-9)12(15)16-2/h3-6H,1,7H2,2H3,(H,13,14)
InChIKeyNXEUAAKZNHTQLA-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.66
Rot. Bonds4

About 2-[(4-methoxycarbonylphenyl)methyl]prop-2-enoic acid

2-[(4-methoxycarbonylphenyl)methyl]prop-2-enoic acid (PubChem CID 57123056) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 2-[(4-methoxycarbonylphenyl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(4-methoxycarbonylphenyl)methyl]prop-2-enoic acid
PubChem CID57123056
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name2-[(4-methoxycarbonylphenyl)methyl]prop-2-enoic acid
SMILESC=C(Cc1ccc(C(=O)OC)cc1)C(=O)O
InChIInChI=1S/C12H12O4/c1-8(11(13)14)7-9-3-5-10(6-4-9)12(15)16-2/h3-6H,1,7H2,2H3,(H,13,14)
InChIKeyNXEUAAKZNHTQLA-UHFFFAOYSA-N
XLogP1.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxycarbonylphenyl)-2-oxopropanoic acid
CID 15044862
2-(4-methoxycarbonylphenyl)acetic acid
CID 10797879
methyl 4-(2-amino-2-sulfanylideneethyl)benzoate
CID 58127823
1-[4-(2,2-dimethylpropyl)phenyl]ethenol;methyl 4-(2,2-dimethylpropyl)benzoate
CID 158795008
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
2-[4-(1-methoxyethenyl)phenyl]acetic acid
CID 91083369
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
methyl 4-(methoxyphosphanylmethyl)benzoate
CID 142891840
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 4-[(Z)-but-2-enyl]benzoate
CID 102391629
methyl 4-(2-methoxypropyl)benzoate
CID 57294671
2-bromo-3-(4-methoxycarbonylphenyl)propanoic acid
CID 150848084

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxycarbonylphenyl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(4-methoxycarbonylphenyl)methyl]prop-2-enoic acid (CID 57123056) is 2-[(4-methoxycarbonylphenyl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(4-methoxycarbonylphenyl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(4-methoxycarbonylphenyl)methyl]prop-2-enoic acid is C=C(Cc1ccc(C(=O)OC)cc1)C(=O)O.
What is the InChIKey of 2-[(4-methoxycarbonylphenyl)methyl]prop-2-enoic acid?
The InChIKey is NXEUAAKZNHTQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-8(11(13)14)7-9-3-5-10(6-4-9)12(15)16-2/h3-6H,1,7H2,2H3,(H,13,14).
What are the key properties of 2-[(4-methoxycarbonylphenyl)methyl]prop-2-enoic acid?
2-[(4-methoxycarbonylphenyl)methyl]prop-2-enoic acid has a molecular weight of 220.22 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxycarbonylphenyl)methyl]prop-2-enoic acid is sourced from PubChem (CID 57123056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).