2-(3,4,5-trimethoxyphenyl)prop-2-enoyl chloride

C12H13ClO4 — CID 175261663

IUPAC2-(3,4,5-trimethoxyphenyl)prop-2-enoyl chloride
SMILESC=C(C(=O)Cl)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C12H13ClO4/c1-7(12(13)14)8-5-9(15-2)11(17-4)10(6-8)16-3/h5-6H,1H2,2-4H3
InChIKeyLMAYDGUQIWYAKP-UHFFFAOYSA-N
MW256.68 g/mol
LogP2.49
Rot. Bonds5

About 2-(3,4,5-trimethoxyphenyl)prop-2-enoyl chloride

2-(3,4,5-trimethoxyphenyl)prop-2-enoyl chloride (PubChem CID 175261663) has the molecular formula C12H13ClO4 and a molecular weight of 256.68 g/mol. Its IUPAC name is 2-(3,4,5-trimethoxyphenyl)prop-2-enoyl chloride.

Molecular Properties

Compound Name2-(3,4,5-trimethoxyphenyl)prop-2-enoyl chloride
PubChem CID175261663
Molecular FormulaC12H13ClO4
Molecular Weight256.68 g/mol
Exact Mass256.05
IUPAC Name2-(3,4,5-trimethoxyphenyl)prop-2-enoyl chloride
SMILESC=C(C(=O)Cl)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C12H13ClO4/c1-7(12(13)14)8-5-9(15-2)11(17-4)10(6-8)16-3/h5-6H,1H2,2-4H3
InChIKeyLMAYDGUQIWYAKP-UHFFFAOYSA-N
XLogP2.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 68886270
2-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 141327397
(3,4,5-trimethoxybenzoyl)sulfonyl-(3,4,5-trimethoxyphenyl)methanone
CID 88824717
3-chloro-1-(3,4,5-trimethoxyphenyl)propan-1-one
CID 67816267
2-(3,4-difluorophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 141327398
[3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate
CID 67989294
sodium;molecular hydrogen;3,4,5-trimethoxybenzoate
CID 145079800
3,4,5-trimethoxy-N-sulfanylbenzamide
CID 59695341
N-ethenyl-3,4,5-trimethoxybenzamide
CID 102575963
3,4,5-trimethoxy-N'-[1-(4-methylphenyl)ethenyl]benzohydrazide
CID 2352026
(2-chloropyrimidin-5-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 151869443
2-amino-1-(3,4,5-trimethoxyphenyl)ethanone;hydrochloride
CID 22281599

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trimethoxyphenyl)prop-2-enoyl chloride?
The IUPAC name of 2-(3,4,5-trimethoxyphenyl)prop-2-enoyl chloride (CID 175261663) is 2-(3,4,5-trimethoxyphenyl)prop-2-enoyl chloride.
What is the SMILES notation for 2-(3,4,5-trimethoxyphenyl)prop-2-enoyl chloride?
The canonical SMILES for 2-(3,4,5-trimethoxyphenyl)prop-2-enoyl chloride is C=C(C(=O)Cl)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 2-(3,4,5-trimethoxyphenyl)prop-2-enoyl chloride?
The InChIKey is LMAYDGUQIWYAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-7(12(13)14)8-5-9(15-2)11(17-4)10(6-8)16-3/h5-6H,1H2,2-4H3.
What are the key properties of 2-(3,4,5-trimethoxyphenyl)prop-2-enoyl chloride?
2-(3,4,5-trimethoxyphenyl)prop-2-enoyl chloride has a molecular weight of 256.68 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trimethoxyphenyl)prop-2-enoyl chloride is sourced from PubChem (CID 175261663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).