3-[(3-chloro-4-methoxyphenyl)methyl]-2-ethyl-4-oxobut-3-enoic acid

C14H15ClO4 — CID 151178816

IUPAC3-[(3-chloro-4-methoxyphenyl)methyl]-2-ethyl-4-oxobut-3-enoic acid
SMILESCCC(C(=O)O)C(=C=O)Cc1ccc(OC)c(Cl)c1
InChIInChI=1S/C14H15ClO4/c1-3-11(14(17)18)10(8-16)6-9-4-5-13(19-2)12(15)7-9/h4-5,7,11H,3,6H2,1-2H3,(H,17,18)
InChIKeyNDVURKIIOVVQQZ-UHFFFAOYSA-N
MW282.72 g/mol
LogP2.76
Rot. Bonds6

About 3-[(3-chloro-4-methoxyphenyl)methyl]-2-ethyl-4-oxobut-3-enoic acid

3-[(3-chloro-4-methoxyphenyl)methyl]-2-ethyl-4-oxobut-3-enoic acid (PubChem CID 151178816) has the molecular formula C14H15ClO4 and a molecular weight of 282.72 g/mol. Its IUPAC name is 3-[(3-chloro-4-methoxyphenyl)methyl]-2-ethyl-4-oxobut-3-enoic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-methoxyphenyl)methyl]-2-ethyl-4-oxobut-3-enoic acid
PubChem CID151178816
Molecular FormulaC14H15ClO4
Molecular Weight282.72 g/mol
Exact Mass282.07
IUPAC Name3-[(3-chloro-4-methoxyphenyl)methyl]-2-ethyl-4-oxobut-3-enoic acid
SMILESCCC(C(=O)O)C(=C=O)Cc1ccc(OC)c(Cl)c1
InChIInChI=1S/C14H15ClO4/c1-3-11(14(17)18)10(8-16)6-9-4-5-13(19-2)12(15)7-9/h4-5,7,11H,3,6H2,1-2H3,(H,17,18)
InChIKeyNDVURKIIOVVQQZ-UHFFFAOYSA-N
XLogP2.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.72
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid
CID 82121039
(2S,3S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylpentanoic acid
CID 120510449
1-(3-chloro-4-methoxyphenyl)-3-sulfanylpropan-2-one
CID 58139123
2-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)acetamide
CID 110767026
2-(3-chloro-4-methoxyphenyl)-N-(2-hydroxyethyl)acetamide
CID 96662357
2-[carboxymethyl-[(3-chloro-4-methoxyphenyl)methyl]amino]acetic acid
CID 65065887
3-[(3-chloro-4-methoxyphenyl)methylimino]-2-methylbutanoic acid
CID 123396657
(3R,6S)-1,8-bis(3-chloro-4-methoxyphenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione
CID 91056807
methyl (2S)-2-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-4-methylpentanoate
CID 174326365
N-[(3-chloro-4-methoxyphenyl)methyl]-3-cyanopropanamide
CID 94690844
3-(3-chloro-4-methoxyphenyl)-2-(2-chlorophenoxy)propanoic acid
CID 133241239
1-(azepan-1-yl)-2-(3-chloro-4-methoxyphenyl)ethanone
CID 110767076

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-methoxyphenyl)methyl]-2-ethyl-4-oxobut-3-enoic acid?
The IUPAC name of 3-[(3-chloro-4-methoxyphenyl)methyl]-2-ethyl-4-oxobut-3-enoic acid (CID 151178816) is 3-[(3-chloro-4-methoxyphenyl)methyl]-2-ethyl-4-oxobut-3-enoic acid.
What is the SMILES notation for 3-[(3-chloro-4-methoxyphenyl)methyl]-2-ethyl-4-oxobut-3-enoic acid?
The canonical SMILES for 3-[(3-chloro-4-methoxyphenyl)methyl]-2-ethyl-4-oxobut-3-enoic acid is CCC(C(=O)O)C(=C=O)Cc1ccc(OC)c(Cl)c1.
What is the InChIKey of 3-[(3-chloro-4-methoxyphenyl)methyl]-2-ethyl-4-oxobut-3-enoic acid?
The InChIKey is NDVURKIIOVVQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO4/c1-3-11(14(17)18)10(8-16)6-9-4-5-13(19-2)12(15)7-9/h4-5,7,11H,3,6H2,1-2H3,(H,17,18).
What are the key properties of 3-[(3-chloro-4-methoxyphenyl)methyl]-2-ethyl-4-oxobut-3-enoic acid?
3-[(3-chloro-4-methoxyphenyl)methyl]-2-ethyl-4-oxobut-3-enoic acid has a molecular weight of 282.72 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-methoxyphenyl)methyl]-2-ethyl-4-oxobut-3-enoic acid is sourced from PubChem (CID 151178816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).