(E,2S)-1-chloro-4-(4-methoxyphenyl)but-3-en-2-ol

C11H13ClO2 — CID 102199471

IUPAC(E,2S)-1-chloro-4-(4-methoxyphenyl)but-3-en-2-ol
SMILESCOc1ccc(/C=C/[C@H](O)CCl)cc1
InChIInChI=1S/C11H13ClO2/c1-14-11-6-3-9(4-7-11)2-5-10(13)8-12/h2-7,10,13H,8H2,1H3/b5-2+/t10-/m0/s1
InChIKeyQSFKXXGQAPVDLS-FWYAXHSGSA-N
MW212.68 g/mol
LogP2.31
Rot. Bonds4

About (E,2S)-1-chloro-4-(4-methoxyphenyl)but-3-en-2-ol

(E,2S)-1-chloro-4-(4-methoxyphenyl)but-3-en-2-ol (PubChem CID 102199471) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is (E,2S)-1-chloro-4-(4-methoxyphenyl)but-3-en-2-ol.

Molecular Properties

Compound Name(E,2S)-1-chloro-4-(4-methoxyphenyl)but-3-en-2-ol
PubChem CID102199471
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Name(E,2S)-1-chloro-4-(4-methoxyphenyl)but-3-en-2-ol
SMILESCOc1ccc(/C=C/[C@H](O)CCl)cc1
InChIInChI=1S/C11H13ClO2/c1-14-11-6-3-9(4-7-11)2-5-10(13)8-12/h2-7,10,13H,8H2,1H3/b5-2+/t10-/m0/s1
InChIKeyQSFKXXGQAPVDLS-FWYAXHSGSA-N
XLogP2.31
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-methoxyphenyl)prop-2-ene-1,1-diol
CID 88979121
1-(4-methoxyphenyl)hexa-1,5-dien-3-ol
CID 53401972
(E)-1-(diethylamino)-4-(4-methoxyphenyl)but-3-en-2-ol
CID 6366807
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
(Z)-4-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)but-3-en-2-ol
CID 24842156
3-(4-tert-butylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-ol
CID 78103173
[(E,2S)-1-chloro-4-(4-methoxyphenyl)but-3-en-2-yl] decanoate
CID 102199475
(E)-1-[4-[(4-methoxyphenyl)methoxy]phenyl]hex-1-en-3-ol
CID 11324417
(E)-4-(4-methoxyphenyl)-2-(trifluoromethyl)but-3-en-1-ol
CID 162418078
2-chloro-1-(4-methoxyphenyl)ethanol
CID 12862876
(E)-2-amino-4-(4-methoxyphenyl)but-3-enoic acid
CID 105460059
methyl (E)-4-(4-methoxyphenyl)-2-methylbut-3-enoate
CID 139242095

Frequently Asked Questions

What is the IUPAC name of (E,2S)-1-chloro-4-(4-methoxyphenyl)but-3-en-2-ol?
The IUPAC name of (E,2S)-1-chloro-4-(4-methoxyphenyl)but-3-en-2-ol (CID 102199471) is (E,2S)-1-chloro-4-(4-methoxyphenyl)but-3-en-2-ol.
What is the SMILES notation for (E,2S)-1-chloro-4-(4-methoxyphenyl)but-3-en-2-ol?
The canonical SMILES for (E,2S)-1-chloro-4-(4-methoxyphenyl)but-3-en-2-ol is COc1ccc(/C=C/[C@H](O)CCl)cc1.
What is the InChIKey of (E,2S)-1-chloro-4-(4-methoxyphenyl)but-3-en-2-ol?
The InChIKey is QSFKXXGQAPVDLS-FWYAXHSGSA-N. The full InChI is InChI=1S/C11H13ClO2/c1-14-11-6-3-9(4-7-11)2-5-10(13)8-12/h2-7,10,13H,8H2,1H3/b5-2+/t10-/m0/s1.
What are the key properties of (E,2S)-1-chloro-4-(4-methoxyphenyl)but-3-en-2-ol?
(E,2S)-1-chloro-4-(4-methoxyphenyl)but-3-en-2-ol has a molecular weight of 212.68 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-1-chloro-4-(4-methoxyphenyl)but-3-en-2-ol is sourced from PubChem (CID 102199471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).