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

C19H18ClNO4 — CID 90574822

IUPACN-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC#CCOc2ccccc2Cl)cc1OC
InChIInChI=1S/C19H18ClNO4/c1-23-17-10-9-14(13-18(17)24-2)19(22)21-11-5-6-12-25-16-8-4-3-7-15(16)20/h3-4,7-10,13H,11-12H2,1-2H3,(H,21,22)
InChIKeyVNBFDYQJGYQZPM-UHFFFAOYSA-N
MW359.81 g/mol
LogP3.17
Rot. Bonds6

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

N-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-dimethoxybenzamide (PubChem CID 90574822) has the molecular formula C19H18ClNO4 and a molecular weight of 359.81 g/mol. Its IUPAC name is N-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-dimethoxybenzamide
PubChem CID90574822
Molecular FormulaC19H18ClNO4
Molecular Weight359.81 g/mol
Exact Mass359.09
IUPAC NameN-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC#CCOc2ccccc2Cl)cc1OC
InChIInChI=1S/C19H18ClNO4/c1-23-17-10-9-14(13-18(17)24-2)19(22)21-11-5-6-12-25-16-8-4-3-7-15(16)20/h3-4,7-10,13H,11-12H2,1-2H3,(H,21,22)
InChIKeyVNBFDYQJGYQZPM-UHFFFAOYSA-N
XLogP3.17
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-diethoxybenzamide
CID 90574825
4-chloro-N-[4-(2-chlorophenoxy)but-2-ynyl]benzamide
CID 90574833
(E)-N-[4-(2-chlorophenoxy)but-2-ynyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 90574858
3,4-dimethoxy-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzamide
CID 90549206
3-cyano-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzamide
CID 71802933
2-bromo-N-[4-(2-chlorophenoxy)but-2-ynyl]-5-methoxybenzamide
CID 90574764
N-[4-(2-methoxyphenoxy)but-2-ynyl]-4-methyl-3-nitrobenzamide
CID 90575574
5-bromo-N-[4-(2-chlorophenoxy)but-2-ynyl]furan-2-carboxamide
CID 90574896
N-[2-(N-acetyl-2-chloroanilino)ethyl]-3,4-dimethoxybenzamide
CID 113059429
N-[4-(2-chlorophenoxy)but-2-ynyl]-2,2-diphenylacetamide
CID 90574886
(2-chlorophenyl) 3,4-dimethoxybenzoate
CID 19181520
1-[(3,4-dimethoxyphenyl)methyl]-3-[4-(2-methoxyphenoxy)but-2-ynyl]urea
CID 90575695

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-dimethoxybenzamide (CID 90574822) is N-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCC#CCOc2ccccc2Cl)cc1OC.
What is the InChIKey of N-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-dimethoxybenzamide?
The InChIKey is VNBFDYQJGYQZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO4/c1-23-17-10-9-14(13-18(17)24-2)19(22)21-11-5-6-12-25-16-8-4-3-7-15(16)20/h3-4,7-10,13H,11-12H2,1-2H3,(H,21,22).
What are the key properties of N-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-dimethoxybenzamide?
N-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-dimethoxybenzamide has a molecular weight of 359.81 g/mol, XLogP of 3.17, 6 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-dimethoxybenzamide is sourced from PubChem (CID 90574822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).