ethyl 4-[2-chloro-5-(hydroxymethyl)phenyl]but-3-enoate

C13H15ClO3 — CID 170796017

IUPACethyl 4-[2-chloro-5-(hydroxymethyl)phenyl]but-3-enoate
SMILESCCOC(=O)CC=Cc1cc(CO)ccc1Cl
InChIInChI=1S/C13H15ClO3/c1-2-17-13(16)5-3-4-11-8-10(9-15)6-7-12(11)14/h3-4,6-8,15H,2,5,9H2,1H3
InChIKeyNWAIEXLRFVZTKF-UHFFFAOYSA-N
MW254.71 g/mol
LogP2.80
Rot. Bonds5

About ethyl 4-[2-chloro-5-(hydroxymethyl)phenyl]but-3-enoate

ethyl 4-[2-chloro-5-(hydroxymethyl)phenyl]but-3-enoate (PubChem CID 170796017) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is ethyl 4-[2-chloro-5-(hydroxymethyl)phenyl]but-3-enoate.

Molecular Properties

Compound Nameethyl 4-[2-chloro-5-(hydroxymethyl)phenyl]but-3-enoate
PubChem CID170796017
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Nameethyl 4-[2-chloro-5-(hydroxymethyl)phenyl]but-3-enoate
SMILESCCOC(=O)CC=Cc1cc(CO)ccc1Cl
InChIInChI=1S/C13H15ClO3/c1-2-17-13(16)5-3-4-11-8-10(9-15)6-7-12(11)14/h3-4,6-8,15H,2,5,9H2,1H3
InChIKeyNWAIEXLRFVZTKF-UHFFFAOYSA-N
XLogP2.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(5-bromo-2-chlorophenyl)but-3-enoate
CID 170797174
ethyl 4-(2-chloro-5-methoxyphenyl)but-3-enoate
CID 170795987
ethyl 4-(2-chloro-4-methylphenyl)but-3-enoate
CID 170795653
ethyl 4-(5-chloro-2-methylphenyl)but-3-enoate
CID 170795643
ethyl 4-(6-chloro-1,3-benzodioxol-5-yl)but-3-enoate
CID 170796298
2-[3-(4-ethoxy-4-oxobut-1-enyl)-4-hydroxyphenyl]acetic acid
CID 170796708
ethyl 4-(4-amino-2-chloro-5-methoxyphenyl)but-3-enoate
CID 170796588
ethyl 4-(4-ethylphenyl)but-3-enoate
CID 170795670
ethyl 4-(3,5-dichloro-4-fluorophenyl)but-3-enoate
CID 170795936
ethyl 4-(2,5-dimethylphenyl)but-3-enoate
CID 170795675
ethyl 4-(3-amino-5-chloro-2-hydroxyphenyl)but-3-enoate
CID 170796217
ethyl 4-(2,5-dichloro-3-pyridinyl)but-3-enoate
CID 170795863

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-chloro-5-(hydroxymethyl)phenyl]but-3-enoate?
The IUPAC name of ethyl 4-[2-chloro-5-(hydroxymethyl)phenyl]but-3-enoate (CID 170796017) is ethyl 4-[2-chloro-5-(hydroxymethyl)phenyl]but-3-enoate.
What is the SMILES notation for ethyl 4-[2-chloro-5-(hydroxymethyl)phenyl]but-3-enoate?
The canonical SMILES for ethyl 4-[2-chloro-5-(hydroxymethyl)phenyl]but-3-enoate is CCOC(=O)CC=Cc1cc(CO)ccc1Cl.
What is the InChIKey of ethyl 4-[2-chloro-5-(hydroxymethyl)phenyl]but-3-enoate?
The InChIKey is NWAIEXLRFVZTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-2-17-13(16)5-3-4-11-8-10(9-15)6-7-12(11)14/h3-4,6-8,15H,2,5,9H2,1H3.
What are the key properties of ethyl 4-[2-chloro-5-(hydroxymethyl)phenyl]but-3-enoate?
ethyl 4-[2-chloro-5-(hydroxymethyl)phenyl]but-3-enoate has a molecular weight of 254.71 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-chloro-5-(hydroxymethyl)phenyl]but-3-enoate is sourced from PubChem (CID 170796017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).