N-[(E)-4-chlorobut-2-enyl]-2,3-dimethoxybenzamide

C13H16ClNO3 — CID 81431110

IUPACN-[(E)-4-chlorobut-2-enyl]-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)NC/C=C/CCl)c1OC
InChIInChI=1S/C13H16ClNO3/c1-17-11-7-5-6-10(12(11)18-2)13(16)15-9-4-3-8-14/h3-7H,8-9H2,1-2H3,(H,15,16)/b4-3+
InChIKeyAASRHTIIHMGCFD-ONEGZZNKSA-N
MW269.73 g/mol
LogP2.23
Rot. Bonds6

About N-[(E)-4-chlorobut-2-enyl]-2,3-dimethoxybenzamide

N-[(E)-4-chlorobut-2-enyl]-2,3-dimethoxybenzamide (PubChem CID 81431110) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]-2,3-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]-2,3-dimethoxybenzamide
PubChem CID81431110
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC NameN-[(E)-4-chlorobut-2-enyl]-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)NC/C=C/CCl)c1OC
InChIInChI=1S/C13H16ClNO3/c1-17-11-7-5-6-10(12(11)18-2)13(16)15-9-4-3-8-14/h3-7H,8-9H2,1-2H3,(H,15,16)/b4-3+
InChIKeyAASRHTIIHMGCFD-ONEGZZNKSA-N
XLogP2.23
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-4-chlorobut-2-enyl]-2-ethoxybenzamide
CID 81430637
N-[(4-chlorophenyl)methyl]-2,3-dimethoxybenzamide
CID 912340
N-(2,2-dimethoxyethyl)-2,3-dimethoxybenzamide
CID 55025842
2,3-dimethoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 912335
N-(2-hydroxy-2-methylpropyl)-2,3-dimethoxybenzamide
CID 65110006
methyl N-[4-[[(2,3-dimethoxybenzoyl)amino]methyl]phenyl]carbamate
CID 47057996
N-(3-iodopropyl)-2,3-dimethoxybenzamide
CID 114504514
N-(4-hydroxybutyl)-2,3-dimethoxybenzamide
CID 106843372
N-(2-amino-2-methylpropyl)-2,3-dimethoxybenzamide;hydrochloride
CID 119630210
2,3-dimethoxy-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 35509323
2,3,4-trimethoxy-N-prop-2-enylbenzamide
CID 7971428
2,3-dimethoxy-N-sulfanylbenzamide
CID 71771535

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-chlorobut-2-enyl]-2,3-dimethoxybenzamide?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]-2,3-dimethoxybenzamide (CID 81431110) is N-[(E)-4-chlorobut-2-enyl]-2,3-dimethoxybenzamide.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]-2,3-dimethoxybenzamide?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]-2,3-dimethoxybenzamide is COc1cccc(C(=O)NC/C=C/CCl)c1OC.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]-2,3-dimethoxybenzamide?
The InChIKey is AASRHTIIHMGCFD-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-17-11-7-5-6-10(12(11)18-2)13(16)15-9-4-3-8-14/h3-7H,8-9H2,1-2H3,(H,15,16)/b4-3+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]-2,3-dimethoxybenzamide?
N-[(E)-4-chlorobut-2-enyl]-2,3-dimethoxybenzamide has a molecular weight of 269.73 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-chlorobut-2-enyl]-2,3-dimethoxybenzamide is sourced from PubChem (CID 81431110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).