4-(2-chloro-5-methoxyphenyl)but-3-enoic acid

C11H11ClO3 — CID 85222099

IUPAC4-(2-chloro-5-methoxyphenyl)but-3-enoic acid
SMILESCOc1ccc(Cl)c(C=CCC(=O)O)c1
InChIInChI=1S/C11H11ClO3/c1-15-9-5-6-10(12)8(7-9)3-2-4-11(13)14/h2-3,5-7H,4H2,1H3,(H,13,14)
InChIKeyGIUQQTGCNVSSAM-UHFFFAOYSA-N
MW226.66 g/mol
LogP2.84
Rot. Bonds4

About 4-(2-chloro-5-methoxyphenyl)but-3-enoic acid

4-(2-chloro-5-methoxyphenyl)but-3-enoic acid (PubChem CID 85222099) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxyphenyl)but-3-enoic acid.

Molecular Properties

Compound Name4-(2-chloro-5-methoxyphenyl)but-3-enoic acid
PubChem CID85222099
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Name4-(2-chloro-5-methoxyphenyl)but-3-enoic acid
SMILESCOc1ccc(Cl)c(C=CCC(=O)O)c1
InChIInChI=1S/C11H11ClO3/c1-15-9-5-6-10(12)8(7-9)3-2-4-11(13)14/h2-3,5-7H,4H2,1H3,(H,13,14)
InChIKeyGIUQQTGCNVSSAM-UHFFFAOYSA-N
XLogP2.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4-(2-chloro-5-methoxyphenyl)but-3-enoate
CID 170795987
2-[2-(4-aminobut-1-enyl)-4-methoxyphenyl]acetic acid
CID 170487768
2-[4-(2-chloro-5-methoxyphenyl)phenyl]acetic acid
CID 54758883
2-(3-hydroxyprop-1-enyl)-4-methoxybenzoic acid
CID 169453819
2-[2-(3-azidoprop-1-enyl)-4-methoxyphenyl]acetic acid
CID 169462559
4-(3,5-dichloro-2-methylphenyl)but-3-enoic acid
CID 70041410
4-[2-fluoro-4-(methoxymethoxy)phenyl]but-3-enoic acid
CID 170484049
2-[4-methoxy-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetic acid
CID 169468368
2-(2-chloro-5-methoxyphenyl)-2-oxoacetic acid
CID 117305828
4-(3-methoxy-5-nitrophenyl)but-3-enoic acid
CID 170484219
ethyl 4-(5-bromo-2-chlorophenyl)but-3-enoate
CID 170797174
N-[3-(2-formyl-4-methoxyphenyl)prop-2-enyl]acetamide
CID 169465711

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methoxyphenyl)but-3-enoic acid?
The IUPAC name of 4-(2-chloro-5-methoxyphenyl)but-3-enoic acid (CID 85222099) is 4-(2-chloro-5-methoxyphenyl)but-3-enoic acid.
What is the SMILES notation for 4-(2-chloro-5-methoxyphenyl)but-3-enoic acid?
The canonical SMILES for 4-(2-chloro-5-methoxyphenyl)but-3-enoic acid is COc1ccc(Cl)c(C=CCC(=O)O)c1.
What is the InChIKey of 4-(2-chloro-5-methoxyphenyl)but-3-enoic acid?
The InChIKey is GIUQQTGCNVSSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-15-9-5-6-10(12)8(7-9)3-2-4-11(13)14/h2-3,5-7H,4H2,1H3,(H,13,14).
What are the key properties of 4-(2-chloro-5-methoxyphenyl)but-3-enoic acid?
4-(2-chloro-5-methoxyphenyl)but-3-enoic acid has a molecular weight of 226.66 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-methoxyphenyl)but-3-enoic acid is sourced from PubChem (CID 85222099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).