2-methoxycarbonyl-3-(4-methoxyphenyl)prop-2-enoic acid

C12H12O5 — CID 3653010

IUPAC2-methoxycarbonyl-3-(4-methoxyphenyl)prop-2-enoic acid
SMILESCOC(=O)C(=Cc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C12H12O5/c1-16-9-5-3-8(4-6-9)7-10(11(13)14)12(15)17-2/h3-7H,1-2H3,(H,13,14)
InChIKeyQOBAIZKSUYMWJZ-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.34
Rot. Bonds4

About 2-methoxycarbonyl-3-(4-methoxyphenyl)prop-2-enoic acid

2-methoxycarbonyl-3-(4-methoxyphenyl)prop-2-enoic acid (PubChem CID 3653010) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is 2-methoxycarbonyl-3-(4-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-methoxycarbonyl-3-(4-methoxyphenyl)prop-2-enoic acid
PubChem CID3653010
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name2-methoxycarbonyl-3-(4-methoxyphenyl)prop-2-enoic acid
SMILESCOC(=O)C(=Cc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C12H12O5/c1-16-9-5-3-8(4-6-9)7-10(11(13)14)12(15)17-2/h3-7H,1-2H3,(H,13,14)
InChIKeyQOBAIZKSUYMWJZ-UHFFFAOYSA-N
XLogP1.34
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-carbonoperoxoyl-3-(4-methoxyphenyl)prop-2-enoic acid
CID 173209680
2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid
CID 4736767
(E)-2-hydroxy-3-(4-methoxyphenyl)prop-2-enoic acid
CID 11019723
methyl (E,2Z)-2-benzylidene-4-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanylbut-3-enoate
CID 102390391
dimethyl 2-[(4-methylphenyl)methylidene]propanedioate
CID 12501489
(E)-4-(4-methoxyphenyl)-3-methyl-2-oxobut-3-enoic acid
CID 57435525
methyl (E)-3-(4-methoxyphenyl)-2-(pentafluoro-λ6-sulfanyl)prop-2-enoate
CID 132510965
methyl (2E)-2-[(4-methoxyphenyl)methylidene]-4-oxopentanoate
CID 16664758
methyl (E,4E)-2-methoxy-4-[(4-methoxyphenyl)methylidene]hex-2-enoate
CID 139785089
(E)-4-(4-methoxyphenyl)-3-methylbut-3-enoic acid
CID 6157099
(1E,6E)-1,7-bis(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]hepta-1,6-diene-3,5-dione
CID 11091687
4-(4-methoxyphenyl)-3-methylbut-3-enoic acid
CID 4586282

Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonyl-3-(4-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of 2-methoxycarbonyl-3-(4-methoxyphenyl)prop-2-enoic acid (CID 3653010) is 2-methoxycarbonyl-3-(4-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-methoxycarbonyl-3-(4-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 2-methoxycarbonyl-3-(4-methoxyphenyl)prop-2-enoic acid is COC(=O)C(=Cc1ccc(OC)cc1)C(=O)O.
What is the InChIKey of 2-methoxycarbonyl-3-(4-methoxyphenyl)prop-2-enoic acid?
The InChIKey is QOBAIZKSUYMWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-16-9-5-3-8(4-6-9)7-10(11(13)14)12(15)17-2/h3-7H,1-2H3,(H,13,14).
What are the key properties of 2-methoxycarbonyl-3-(4-methoxyphenyl)prop-2-enoic acid?
2-methoxycarbonyl-3-(4-methoxyphenyl)prop-2-enoic acid has a molecular weight of 236.22 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-3-(4-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 3653010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).