(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl chloride

C10H8Cl2O2 — CID 19317726

IUPAC(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl chloride
SMILESCOc1ccc(Cl)cc1/C=C/C(=O)Cl
InChIInChI=1S/C10H8Cl2O2/c1-14-9-4-3-8(11)6-7(9)2-5-10(12)13/h2-6H,1H3/b5-2+
InChIKeyIAXBYCIOWIEFRK-GORDUTHDSA-N
MW231.08 g/mol
LogP3.13
Rot. Bonds3

About (E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl chloride

(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl chloride (PubChem CID 19317726) has the molecular formula C10H8Cl2O2 and a molecular weight of 231.08 g/mol. Its IUPAC name is (E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl chloride.

Molecular Properties

Compound Name(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl chloride
PubChem CID19317726
Molecular FormulaC10H8Cl2O2
Molecular Weight231.08 g/mol
Exact Mass229.99
IUPAC Name(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl chloride
SMILESCOc1ccc(Cl)cc1/C=C/C(=O)Cl
InChIInChI=1S/C10H8Cl2O2/c1-14-9-4-3-8(11)6-7(9)2-5-10(12)13/h2-6H,1H3/b5-2+
InChIKeyIAXBYCIOWIEFRK-GORDUTHDSA-N
XLogP3.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.08
LogP ≤ 53.13
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

(E)-3-(5-chloro-2-ethoxyphenyl)prop-2-enoyl chloride
CID 82041781
(E)-3-(5-chloro-2-propan-2-yloxyphenyl)prop-2-enoyl chloride
CID 102538031
3-(5-chloro-2-methoxyphenyl)-N-ethylprop-2-enamide
CID 75268042
(E)-3-(5-chloro-2-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 60528635
(E)-3-(5-chloro-2-methoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 17340973
(E)-N-[2-(carbamoylamino)ethyl]-3-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 75534745
(E)-N-(3-acetylphenyl)-3-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 17171618
(E)-3-(5-chloro-2-methoxyphenyl)-N-(3-hydroxyphenyl)prop-2-enamide
CID 17341111
(E)-3-(5-chloro-2-methoxyphenyl)-N-(4-methylsulfanylphenyl)prop-2-enamide
CID 52696409
2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid
CID 17296321
3-[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20985993
(E)-N-(5-chloro-2-methylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 682471

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl chloride?
The IUPAC name of (E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl chloride (CID 19317726) is (E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl chloride.
What is the SMILES notation for (E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl chloride?
The canonical SMILES for (E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl chloride is COc1ccc(Cl)cc1/C=C/C(=O)Cl.
What is the InChIKey of (E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl chloride?
The InChIKey is IAXBYCIOWIEFRK-GORDUTHDSA-N. The full InChI is InChI=1S/C10H8Cl2O2/c1-14-9-4-3-8(11)6-7(9)2-5-10(12)13/h2-6H,1H3/b5-2+.
What are the key properties of (E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl chloride?
(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl chloride has a molecular weight of 231.08 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl chloride is sourced from PubChem (CID 19317726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).