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

C11H10O4 — CID 123194218

IUPAC3-(3-formyl-4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)cc1C=O
InChIInChI=1S/C11H10O4/c1-15-10-4-2-8(3-5-11(13)14)6-9(10)7-12/h2-7H,1H3,(H,13,14)
InChIKeyTYEHNGMFILILTD-UHFFFAOYSA-N
MW206.20 g/mol
LogP1.61
Rot. Bonds4

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

3-(3-formyl-4-methoxyphenyl)prop-2-enoic acid (PubChem CID 123194218) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is 3-(3-formyl-4-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-formyl-4-methoxyphenyl)prop-2-enoic acid
PubChem CID123194218
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Name3-(3-formyl-4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)cc1C=O
InChIInChI=1S/C11H10O4/c1-15-10-4-2-8(3-5-11(13)14)6-9(10)7-12/h2-7H,1H3,(H,13,14)
InChIKeyTYEHNGMFILILTD-UHFFFAOYSA-N
XLogP1.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-formyl-4-methoxyphenyl)prop-2-enamide
CID 169481994
5-[(E)-2-carboxyethenyl]-2-methoxyphenolate
CID 54706233
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
(E)-3-(3-methoxy-4-sulfanyloxyphenyl)prop-2-enoic acid
CID 145055482
3-(3-methoxy-4-nitrooxyphenyl)prop-2-enoic acid
CID 123996888
(E)-3-(5-formyl-6-methoxynaphthalen-2-yl)prop-2-enoic acid
CID 155369741
chloro(methyl)mercury;3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 67566046
(E)-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoic acid
CID 146640129
3-(3-methoxy-4-trimethylsilyloxyphenyl)prop-2-enoic acid
CID 71444927
(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;ethane;2-methylpropan-2-ol
CID 142376812
(E)-3-[5-(4-chlorobut-1-enyl)-2-methoxyphenyl]prop-2-enoic acid
CID 170500047
3-(4-acetyl-3-methoxyphenyl)prop-2-enoic acid
CID 141209631

Frequently Asked Questions

What is the IUPAC name of 3-(3-formyl-4-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(3-formyl-4-methoxyphenyl)prop-2-enoic acid (CID 123194218) is 3-(3-formyl-4-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-formyl-4-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(3-formyl-4-methoxyphenyl)prop-2-enoic acid is COc1ccc(C=CC(=O)O)cc1C=O.
What is the InChIKey of 3-(3-formyl-4-methoxyphenyl)prop-2-enoic acid?
The InChIKey is TYEHNGMFILILTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4/c1-15-10-4-2-8(3-5-11(13)14)6-9(10)7-12/h2-7H,1H3,(H,13,14).
What are the key properties of 3-(3-formyl-4-methoxyphenyl)prop-2-enoic acid?
3-(3-formyl-4-methoxyphenyl)prop-2-enoic acid has a molecular weight of 206.20 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-formyl-4-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 123194218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).