(E)-3-(4-methoxyphenyl)prop-2-enoyl chloride;toluene

C17H17ClO2 — CID 118117364

IUPAC(E)-3-(4-methoxyphenyl)prop-2-enoyl chloride;toluene
SMILESCOc1ccc(/C=C/C(=O)Cl)cc1.Cc1ccccc1
InChIInChI=1S/C10H9ClO2.C7H8/c1-13-9-5-2-8(3-6-9)4-7-10(11)12;1-7-5-3-2-4-6-7/h2-7H,1H3;2-6H,1H3/b7-4+;
InChIKeyXTWRKQIWSYUAHR-KQGICBIGSA-N
MW288.77 g/mol
LogP4.47
Rot. Bonds3

About (E)-3-(4-methoxyphenyl)prop-2-enoyl chloride;toluene

(E)-3-(4-methoxyphenyl)prop-2-enoyl chloride;toluene (PubChem CID 118117364) has the molecular formula C17H17ClO2 and a molecular weight of 288.77 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)prop-2-enoyl chloride;toluene.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)prop-2-enoyl chloride;toluene
PubChem CID118117364
Molecular FormulaC17H17ClO2
Molecular Weight288.77 g/mol
Exact Mass288.09
IUPAC Name(E)-3-(4-methoxyphenyl)prop-2-enoyl chloride;toluene
SMILESCOc1ccc(/C=C/C(=O)Cl)cc1.Cc1ccccc1
InChIInChI=1S/C10H9ClO2.C7H8/c1-13-9-5-2-8(3-6-9)4-7-10(11)12;1-7-5-3-2-4-6-7/h2-7H,1H3;2-6H,1H3/b7-4+;
InChIKeyXTWRKQIWSYUAHR-KQGICBIGSA-N
XLogP4.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-phenoxyphenyl)prop-2-enoyl chloride
CID 142711517
4-methoxybenzaldehyde;toluene
CID 174462701
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
CID 69129935
CID 69129935
S-phenyl (E)-3-(4-methoxyphenyl)prop-2-enethioate
CID 102357044
(E)-3-(4-methoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 75359470
S-(4-methylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enethioate
CID 797266
3-(4-phenylmethoxyphenyl)prop-2-enoyl chloride
CID 86156285
3-[4-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 20993961
potassium (E)-4-(4-methoxyphenyl)-2-oxobut-3-enoic acid
CID 54609624
6-(4-methoxyphenyl)-4-oxohex-5-en-2-ynoic acid
CID 54521185
(E)-3-(4-methoxyphenyl)prop-2-enoic acid;methylcyclopropane
CID 67564177

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)prop-2-enoyl chloride;toluene?
The IUPAC name of (E)-3-(4-methoxyphenyl)prop-2-enoyl chloride;toluene (CID 118117364) is (E)-3-(4-methoxyphenyl)prop-2-enoyl chloride;toluene.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)prop-2-enoyl chloride;toluene?
The canonical SMILES for (E)-3-(4-methoxyphenyl)prop-2-enoyl chloride;toluene is COc1ccc(/C=C/C(=O)Cl)cc1.Cc1ccccc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)prop-2-enoyl chloride;toluene?
The InChIKey is XTWRKQIWSYUAHR-KQGICBIGSA-N. The full InChI is InChI=1S/C10H9ClO2.C7H8/c1-13-9-5-2-8(3-6-9)4-7-10(11)12;1-7-5-3-2-4-6-7/h2-7H,1H3;2-6H,1H3/b7-4+;.
What are the key properties of (E)-3-(4-methoxyphenyl)prop-2-enoyl chloride;toluene?
(E)-3-(4-methoxyphenyl)prop-2-enoyl chloride;toluene has a molecular weight of 288.77 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)prop-2-enoyl chloride;toluene is sourced from PubChem (CID 118117364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).