[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate

C21H22ClNO5 — CID 7907903

IUPAC[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
SMILESC/C=C/c1ccc(OCC(=O)OCC(=O)Nc2ccc(C)c(Cl)c2)c(OC)c1
InChIInChI=1S/C21H22ClNO5/c1-4-5-15-7-9-18(19(10-15)26-3)27-13-21(25)28-12-20(24)23-16-8-6-14(2)17(22)11-16/h4-11H,12-13H2,1-3H3,(H,23,24)/b5-4+
InChIKeyPABPHINZEUPHIJ-SNAWJCMRSA-N
MW403.86 g/mol
LogP4.25
Rot. Bonds8

About [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate (PubChem CID 7907903) has the molecular formula C21H22ClNO5 and a molecular weight of 403.86 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
PubChem CID7907903
Molecular FormulaC21H22ClNO5
Molecular Weight403.86 g/mol
Exact Mass403.12
IUPAC Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
SMILESC/C=C/c1ccc(OCC(=O)OCC(=O)Nc2ccc(C)c(Cl)c2)c(OC)c1
InChIInChI=1S/C21H22ClNO5/c1-4-5-15-7-9-18(19(10-15)26-3)27-13-21(25)28-12-20(24)23-16-8-6-14(2)17(22)11-16/h4-11H,12-13H2,1-3H3,(H,23,24)/b5-4+
InChIKeyPABPHINZEUPHIJ-SNAWJCMRSA-N
XLogP4.25
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate with MolForge

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Related Compounds

[2-(4-chloroanilino)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907929
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 30034039
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7999544
[2-(2-chloroanilino)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907900
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7629390
N-(3-chloro-4-methylphenyl)-2-(5-formyl-2-methoxyphenoxy)acetamide
CID 7611638
N-(3-hydroxy-4-methoxyphenyl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetamide
CID 7478740
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907755
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907752
methyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 2637238
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 8527680
2-[4-[[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 110842433

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?
The IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate (CID 7907903) is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate.
What is the SMILES notation for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?
The canonical SMILES for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate is C/C=C/c1ccc(OCC(=O)OCC(=O)Nc2ccc(C)c(Cl)c2)c(OC)c1.
What is the InChIKey of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?
The InChIKey is PABPHINZEUPHIJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H22ClNO5/c1-4-5-15-7-9-18(19(10-15)26-3)27-13-21(25)28-12-20(24)23-16-8-6-14(2)17(22)11-16/h4-11H,12-13H2,1-3H3,(H,23,24)/b5-4+.
What are the key properties of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate has a molecular weight of 403.86 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate is sourced from PubChem (CID 7907903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).