(E)-4-(3-chloro-5-ethoxy-4-methoxyphenyl)but-3-en-2-ol

C13H17ClO3 — CID 113360081

IUPAC(E)-4-(3-chloro-5-ethoxy-4-methoxyphenyl)but-3-en-2-ol
SMILESCCOc1cc(/C=C/C(C)O)cc(Cl)c1OC
InChIInChI=1S/C13H17ClO3/c1-4-17-12-8-10(6-5-9(2)15)7-11(14)13(12)16-3/h5-9,15H,4H2,1-3H3/b6-5+
InChIKeyJIOBTXZYJPOMDY-AATRIKPKSA-N
MW256.73 g/mol
LogP3.14
Rot. Bonds5

About (E)-4-(3-chloro-5-ethoxy-4-methoxyphenyl)but-3-en-2-ol

(E)-4-(3-chloro-5-ethoxy-4-methoxyphenyl)but-3-en-2-ol (PubChem CID 113360081) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is (E)-4-(3-chloro-5-ethoxy-4-methoxyphenyl)but-3-en-2-ol.

Molecular Properties

Compound Name(E)-4-(3-chloro-5-ethoxy-4-methoxyphenyl)but-3-en-2-ol
PubChem CID113360081
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name(E)-4-(3-chloro-5-ethoxy-4-methoxyphenyl)but-3-en-2-ol
SMILESCCOc1cc(/C=C/C(C)O)cc(Cl)c1OC
InChIInChI=1S/C13H17ClO3/c1-4-17-12-8-10(6-5-9(2)15)7-11(14)13(12)16-3/h5-9,15H,4H2,1-3H3/b6-5+
InChIKeyJIOBTXZYJPOMDY-AATRIKPKSA-N
XLogP3.14
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-en-1-ol
CID 79334314
3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-ethylprop-2-enamide
CID 75266195
(NZ)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]hydroxylamine
CID 5412015
4-(3-chloro-5-ethoxy-4-methoxyphenyl)but-3-en-1-amine
CID 76996980
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-pentan-2-ylprop-2-enamide
CID 42979719
[(1R)-1-(2-chlorophenyl)ethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7254552
[(2S)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 8971996
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9224667
(2S)-2-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]-N-propylpropanamide
CID 8733858
[2-(ethylamino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 2498346
3-chloro-5-ethoxy-4-methoxyphenol
CID 121210329
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[1-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide
CID 46647636

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-chloro-5-ethoxy-4-methoxyphenyl)but-3-en-2-ol?
The IUPAC name of (E)-4-(3-chloro-5-ethoxy-4-methoxyphenyl)but-3-en-2-ol (CID 113360081) is (E)-4-(3-chloro-5-ethoxy-4-methoxyphenyl)but-3-en-2-ol.
What is the SMILES notation for (E)-4-(3-chloro-5-ethoxy-4-methoxyphenyl)but-3-en-2-ol?
The canonical SMILES for (E)-4-(3-chloro-5-ethoxy-4-methoxyphenyl)but-3-en-2-ol is CCOc1cc(/C=C/C(C)O)cc(Cl)c1OC.
What is the InChIKey of (E)-4-(3-chloro-5-ethoxy-4-methoxyphenyl)but-3-en-2-ol?
The InChIKey is JIOBTXZYJPOMDY-AATRIKPKSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-4-17-12-8-10(6-5-9(2)15)7-11(14)13(12)16-3/h5-9,15H,4H2,1-3H3/b6-5+.
What are the key properties of (E)-4-(3-chloro-5-ethoxy-4-methoxyphenyl)but-3-en-2-ol?
(E)-4-(3-chloro-5-ethoxy-4-methoxyphenyl)but-3-en-2-ol has a molecular weight of 256.73 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-chloro-5-ethoxy-4-methoxyphenyl)but-3-en-2-ol is sourced from PubChem (CID 113360081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).