methyl 4-(2,5-dichloro-4-hydroxyphenyl)but-3-enoate

C11H10Cl2O3 — CID 170500825

IUPACmethyl 4-(2,5-dichloro-4-hydroxyphenyl)but-3-enoate
SMILESCOC(=O)CC=Cc1cc(Cl)c(O)cc1Cl
InChIInChI=1S/C11H10Cl2O3/c1-16-11(15)4-2-3-7-5-9(13)10(14)6-8(7)12/h2-3,5-6,14H,4H2,1H3
InChIKeyNSMBVIGOVFLIHK-UHFFFAOYSA-N
MW261.10 g/mol
LogP3.28
Rot. Bonds3

About methyl 4-(2,5-dichloro-4-hydroxyphenyl)but-3-enoate

methyl 4-(2,5-dichloro-4-hydroxyphenyl)but-3-enoate (PubChem CID 170500825) has the molecular formula C11H10Cl2O3 and a molecular weight of 261.10 g/mol. Its IUPAC name is methyl 4-(2,5-dichloro-4-hydroxyphenyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 4-(2,5-dichloro-4-hydroxyphenyl)but-3-enoate
PubChem CID170500825
Molecular FormulaC11H10Cl2O3
Molecular Weight261.10 g/mol
Exact Mass260.00
IUPAC Namemethyl 4-(2,5-dichloro-4-hydroxyphenyl)but-3-enoate
SMILESCOC(=O)CC=Cc1cc(Cl)c(O)cc1Cl
InChIInChI=1S/C11H10Cl2O3/c1-16-11(15)4-2-3-7-5-9(13)10(14)6-8(7)12/h2-3,5-6,14H,4H2,1H3
InChIKeyNSMBVIGOVFLIHK-UHFFFAOYSA-N
XLogP3.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.10
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(3-chloro-5-fluoro-2-hydroxyphenyl)but-3-enoate
CID 170500822
methyl 4-(3,4,5-trichlorophenyl)but-3-enoate
CID 170500693
methyl 4-(4-chloro-2-methoxyphenyl)but-3-enoate
CID 170500761
2,5-dichloro-4-(3-hydroxyprop-1-enyl)phenol
CID 169453261
methyl 4-(3-chloro-5-formylphenyl)but-3-enoate
CID 170500784
methyl 4-(4-amino-3-hydroxyphenyl)but-3-enoate
CID 170500638
methyl 4-(3-amino-5-chlorophenyl)but-3-enoate
CID 170500565
methyl 4-(3-fluoro-5-hydroxyphenyl)but-3-enoate
CID 170500473
methyl 4-(5-hydroxy-6-oxo-1H-pyridin-3-yl)but-3-enoate
CID 170500633
ethyl 4-(2-chloro-4-methylphenyl)but-3-enoate
CID 170795653
ethyl 4-(4-amino-2-chloro-5-methoxyphenyl)but-3-enoate
CID 170796588
methyl (E)-4-(2-acetamido-5-hydroxyphenyl)but-3-enoate
CID 12065677

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,5-dichloro-4-hydroxyphenyl)but-3-enoate?
The IUPAC name of methyl 4-(2,5-dichloro-4-hydroxyphenyl)but-3-enoate (CID 170500825) is methyl 4-(2,5-dichloro-4-hydroxyphenyl)but-3-enoate.
What is the SMILES notation for methyl 4-(2,5-dichloro-4-hydroxyphenyl)but-3-enoate?
The canonical SMILES for methyl 4-(2,5-dichloro-4-hydroxyphenyl)but-3-enoate is COC(=O)CC=Cc1cc(Cl)c(O)cc1Cl.
What is the InChIKey of methyl 4-(2,5-dichloro-4-hydroxyphenyl)but-3-enoate?
The InChIKey is NSMBVIGOVFLIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2O3/c1-16-11(15)4-2-3-7-5-9(13)10(14)6-8(7)12/h2-3,5-6,14H,4H2,1H3.
What are the key properties of methyl 4-(2,5-dichloro-4-hydroxyphenyl)but-3-enoate?
methyl 4-(2,5-dichloro-4-hydroxyphenyl)but-3-enoate has a molecular weight of 261.10 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,5-dichloro-4-hydroxyphenyl)but-3-enoate is sourced from PubChem (CID 170500825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).