3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-N-[(4-chlorophenyl)methyl]propanamide

C20H19Cl2NO3 — CID 58655121

IUPAC3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-N-[(4-chlorophenyl)methyl]propanamide
SMILESC#CCOc1cc(Cl)c(CCC(=O)NCc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C20H19Cl2NO3/c1-3-10-26-19-12-17(22)15(11-18(19)25-2)6-9-20(24)23-13-14-4-7-16(21)8-5-14/h1,4-5,7-8,11-12H,6,9-10,13H2,2H3,(H,23,24)
InChIKeyYMSLJQZDGQTMLU-UHFFFAOYSA-N
MW392.28 g/mol
LogP4.26
Rot. Bonds8

About 3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-N-[(4-chlorophenyl)methyl]propanamide

3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-N-[(4-chlorophenyl)methyl]propanamide (PubChem CID 58655121) has the molecular formula C20H19Cl2NO3 and a molecular weight of 392.28 g/mol. Its IUPAC name is 3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-N-[(4-chlorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-N-[(4-chlorophenyl)methyl]propanamide
PubChem CID58655121
Molecular FormulaC20H19Cl2NO3
Molecular Weight392.28 g/mol
Exact Mass391.07
IUPAC Name3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-N-[(4-chlorophenyl)methyl]propanamide
SMILESC#CCOc1cc(Cl)c(CCC(=O)NCc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C20H19Cl2NO3/c1-3-10-26-19-12-17(22)15(11-18(19)25-2)6-9-20(24)23-13-14-4-7-16(21)8-5-14/h1,4-5,7-8,11-12H,6,9-10,13H2,2H3,(H,23,24)
InChIKeyYMSLJQZDGQTMLU-UHFFFAOYSA-N
XLogP4.26
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloro-5-methoxy-4-phenylmethoxyphenyl)-N-[(4-chlorophenyl)methyl]propanamide
CID 58655143
3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-N-[(4-chlorophenyl)-cyanomethyl]propanamide
CID 58655040
3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)propanoic acid
CID 23114944
N-[(4-chloro-3-methylphenyl)methyl]-3-(3-methoxy-4-prop-2-ynoxyphenyl)propanamide
CID 58655122
3-(4-chlorophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide
CID 31948362
N-[(4-chlorophenyl)methyl]-2-fluoro-3-(3-methoxy-4-prop-2-ynoxyphenyl)propanamide
CID 23087644
1-[(4-chlorophenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111132472
3-(4-chlorophenyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide
CID 46478795
3-(3-amino-4-methoxyphenyl)-N-[(4-chlorophenyl)methyl]propanamide
CID 94759047
methane;3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-methylpropanamide
CID 143079492
N-[(4-chlorophenyl)methyl]-2-(2,6-dimethoxy-4-methylphenoxy)acetamide
CID 7686438
N,N'-bis[(2-chloro-4,5-dimethoxyphenyl)methyl]octanediamide
CID 54786049

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-N-[(4-chlorophenyl)methyl]propanamide?
The IUPAC name of 3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-N-[(4-chlorophenyl)methyl]propanamide (CID 58655121) is 3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-N-[(4-chlorophenyl)methyl]propanamide.
What is the SMILES notation for 3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-N-[(4-chlorophenyl)methyl]propanamide?
The canonical SMILES for 3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-N-[(4-chlorophenyl)methyl]propanamide is C#CCOc1cc(Cl)c(CCC(=O)NCc2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-N-[(4-chlorophenyl)methyl]propanamide?
The InChIKey is YMSLJQZDGQTMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO3/c1-3-10-26-19-12-17(22)15(11-18(19)25-2)6-9-20(24)23-13-14-4-7-16(21)8-5-14/h1,4-5,7-8,11-12H,6,9-10,13H2,2H3,(H,23,24).
What are the key properties of 3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-N-[(4-chlorophenyl)methyl]propanamide?
3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-N-[(4-chlorophenyl)methyl]propanamide has a molecular weight of 392.28 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-N-[(4-chlorophenyl)methyl]propanamide is sourced from PubChem (CID 58655121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).