[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate

C22H24ClNO7 — CID 42087612

IUPAC[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate
SMILESC=CCc1cc(C(=O)OCC(=O)Nc2cc(OC)c(Cl)cc2OC)cc(OC)c1OC
InChIInChI=1S/C22H24ClNO7/c1-6-7-13-8-14(9-19(29-4)21(13)30-5)22(26)31-12-20(25)24-16-11-17(27-2)15(23)10-18(16)28-3/h6,8-11H,1,7,12H2,2-5H3,(H,24,25)
InChIKeyXFAKVQYWWPIXRU-UHFFFAOYSA-N
MW449.89 g/mol
LogP3.90
Rot. Bonds10

About [2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate

[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate (PubChem CID 42087612) has the molecular formula C22H24ClNO7 and a molecular weight of 449.89 g/mol. Its IUPAC name is [2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate.

Molecular Properties

Compound Name[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate
PubChem CID42087612
Molecular FormulaC22H24ClNO7
Molecular Weight449.89 g/mol
Exact Mass449.12
IUPAC Name[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate
SMILESC=CCc1cc(C(=O)OCC(=O)Nc2cc(OC)c(Cl)cc2OC)cc(OC)c1OC
InChIInChI=1S/C22H24ClNO7/c1-6-7-13-8-14(9-19(29-4)21(13)30-5)22(26)31-12-20(25)24-16-11-17(27-2)15(23)10-18(16)28-3/h6,8-11H,1,7,12H2,2-5H3,(H,24,25)
InChIKeyXFAKVQYWWPIXRU-UHFFFAOYSA-N
XLogP3.90
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.89
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate
CID 55463103
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate
CID 26991748
[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 42089866
N-(3-chloro-4-methoxyphenyl)-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 27256082
[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 41173659
3-O-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860657
[2-oxo-2-(prop-2-enylamino)ethyl] 3,4,5-trimethoxybenzoate
CID 2572044
N-(4-chloro-2,5-dimethoxyphenyl)-2-(2,3-dimethoxyphenoxy)acetamide
CID 112978511
[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 41161591
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate
CID 55463350
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681361
[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 42235707

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate?
The IUPAC name of [2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate (CID 42087612) is [2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate.
What is the SMILES notation for [2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate?
The canonical SMILES for [2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate is C=CCc1cc(C(=O)OCC(=O)Nc2cc(OC)c(Cl)cc2OC)cc(OC)c1OC.
What is the InChIKey of [2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate?
The InChIKey is XFAKVQYWWPIXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO7/c1-6-7-13-8-14(9-19(29-4)21(13)30-5)22(26)31-12-20(25)24-16-11-17(27-2)15(23)10-18(16)28-3/h6,8-11H,1,7,12H2,2-5H3,(H,24,25).
What are the key properties of [2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate?
[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate has a molecular weight of 449.89 g/mol, XLogP of 3.90, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3,4-dimethoxy-5-prop-2-enylbenzoate is sourced from PubChem (CID 42087612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).