[2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate

C21H21ClN2O5 — CID 7363378

IUPAC[2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate
SMILESCCCOc1c(Cl)cc(C(=O)OCC(=O)Nc2ccccc2C#N)cc1OCC
InChIInChI=1S/C21H21ClN2O5/c1-3-9-28-20-16(22)10-15(11-18(20)27-4-2)21(26)29-13-19(25)24-17-8-6-5-7-14(17)12-23/h5-8,10-11H,3-4,9,13H2,1-2H3,(H,24,25)
InChIKeyMNZWEZUBDZZTSQ-UHFFFAOYSA-N
MW416.86 g/mol
LogP4.19
Rot. Bonds9

About [2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate

[2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate (PubChem CID 7363378) has the molecular formula C21H21ClN2O5 and a molecular weight of 416.86 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate
PubChem CID7363378
Molecular FormulaC21H21ClN2O5
Molecular Weight416.86 g/mol
Exact Mass416.11
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate
SMILESCCCOc1c(Cl)cc(C(=O)OCC(=O)Nc2ccccc2C#N)cc1OCC
InChIInChI=1S/C21H21ClN2O5/c1-3-9-28-20-16(22)10-15(11-18(20)27-4-2)21(26)29-13-19(25)24-17-8-6-5-7-14(17)12-23/h5-8,10-11H,3-4,9,13H2,1-2H3,(H,24,25)
InChIKeyMNZWEZUBDZZTSQ-UHFFFAOYSA-N
XLogP4.19
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-methoxycarbonylanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 42486896
[2-(2-ethoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253818
[2-(3-fluoroanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate
CID 7363359
[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 42402230
[2-(2-cyanoanilino)-2-oxoethyl] 3,5-dichlorobenzoate
CID 2351055
[2-(4-cyanoanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 7684145
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253813
[2-(2-fluoroanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253841
[2-(2,3-dichloroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 29316134
(4-cyanophenyl)methyl 3-chloro-5-ethoxy-4-propoxybenzoate
CID 7363374
[2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate
CID 4025774
[2-(2-ethoxyanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 35774318

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate (CID 7363378) is [2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate is CCCOc1c(Cl)cc(C(=O)OCC(=O)Nc2ccccc2C#N)cc1OCC.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate?
The InChIKey is MNZWEZUBDZZTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O5/c1-3-9-28-20-16(22)10-15(11-18(20)27-4-2)21(26)29-13-19(25)24-17-8-6-5-7-14(17)12-23/h5-8,10-11H,3-4,9,13H2,1-2H3,(H,24,25).
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate?
[2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate has a molecular weight of 416.86 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate is sourced from PubChem (CID 7363378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).