N-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-diethoxybenzamide

C21H22ClNO4 — CID 90574825

IUPACN-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)NCC#CCOc2ccccc2Cl)cc1OCC
InChIInChI=1S/C21H22ClNO4/c1-3-25-19-12-11-16(15-20(19)26-4-2)21(24)23-13-7-8-14-27-18-10-6-5-9-17(18)22/h5-6,9-12,15H,3-4,13-14H2,1-2H3,(H,23,24)
InChIKeyMIXBYOVMLXPFDH-UHFFFAOYSA-N
MW387.86 g/mol
LogP3.95
Rot. Bonds8

About N-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-diethoxybenzamide

N-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-diethoxybenzamide (PubChem CID 90574825) has the molecular formula C21H22ClNO4 and a molecular weight of 387.86 g/mol. Its IUPAC name is N-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-diethoxybenzamide.

Molecular Properties

Compound NameN-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-diethoxybenzamide
PubChem CID90574825
Molecular FormulaC21H22ClNO4
Molecular Weight387.86 g/mol
Exact Mass387.12
IUPAC NameN-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)NCC#CCOc2ccccc2Cl)cc1OCC
InChIInChI=1S/C21H22ClNO4/c1-3-25-19-12-11-16(15-20(19)26-4-2)21(24)23-13-7-8-14-27-18-10-6-5-9-17(18)22/h5-6,9-12,15H,3-4,13-14H2,1-2H3,(H,23,24)
InChIKeyMIXBYOVMLXPFDH-UHFFFAOYSA-N
XLogP3.95
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-diethoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-dimethoxybenzamide
CID 90574822
4-chloro-N-[4-(2-chlorophenoxy)but-2-ynyl]benzamide
CID 90574833
N'-[2-(2-chlorophenoxy)acetyl]-3,4-diethoxybenzohydrazide
CID 7601114
N-[4-(3-acetamidophenoxy)but-2-ynyl]-3,4-diethoxybenzamide
CID 90577265
3,4-diethoxy-N-[(2-ethoxyphenyl)methyl]benzamide
CID 71822422
2-(2-chlorophenyl)-1-(3,4-diethoxyphenyl)-2-hydroxyethanone
CID 141186546
N-[3-(4-acetylphenyl)prop-2-ynyl]-3,4-diethoxybenzamide
CID 90549485
N-[4-(2-chlorophenoxy)but-2-ynyl]-2,2-diphenylacetamide
CID 90574886
1-(2-chlorophenyl)-2-(3,4-diethoxyphenyl)ethane-1,2-dione
CID 141186544
N-[4-(2-chlorophenoxy)but-2-ynyl]quinoline-2-carboxamide
CID 90574772
2-bromo-N-[4-(2-chlorophenoxy)but-2-ynyl]-5-methoxybenzamide
CID 90574764
3-ethoxy-4-methoxy-N-prop-2-ynylbenzamide
CID 18109976

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-diethoxybenzamide?
The IUPAC name of N-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-diethoxybenzamide (CID 90574825) is N-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-diethoxybenzamide.
What is the SMILES notation for N-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-diethoxybenzamide?
The canonical SMILES for N-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-diethoxybenzamide is CCOc1ccc(C(=O)NCC#CCOc2ccccc2Cl)cc1OCC.
What is the InChIKey of N-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-diethoxybenzamide?
The InChIKey is MIXBYOVMLXPFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO4/c1-3-25-19-12-11-16(15-20(19)26-4-2)21(24)23-13-7-8-14-27-18-10-6-5-9-17(18)22/h5-6,9-12,15H,3-4,13-14H2,1-2H3,(H,23,24).
What are the key properties of N-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-diethoxybenzamide?
N-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-diethoxybenzamide has a molecular weight of 387.86 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-diethoxybenzamide is sourced from PubChem (CID 90574825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).