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

C20H19ClN2O5 — CID 7684145

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
SMILESCCCOc1c(Cl)cc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C20H19ClN2O5/c1-3-8-27-19-16(21)9-14(10-17(19)26-2)20(25)28-12-18(24)23-15-6-4-13(11-22)5-7-15/h4-7,9-10H,3,8,12H2,1-2H3,(H,23,24)
InChIKeyNPQXZZXFLJHKJX-UHFFFAOYSA-N
MW402.83 g/mol
LogP3.80
Rot. Bonds8

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

[2-(4-cyanoanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate (PubChem CID 7684145) has the molecular formula C20H19ClN2O5 and a molecular weight of 402.83 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
PubChem CID7684145
Molecular FormulaC20H19ClN2O5
Molecular Weight402.83 g/mol
Exact Mass402.10
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
SMILESCCCOc1c(Cl)cc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C20H19ClN2O5/c1-3-8-27-19-16(21)9-14(10-17(19)26-2)20(25)28-12-18(24)23-15-6-4-13(11-22)5-7-15/h4-7,9-10H,3,8,12H2,1-2H3,(H,23,24)
InChIKeyNPQXZZXFLJHKJX-UHFFFAOYSA-N
XLogP3.80
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.83
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(4-cyanoanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate with MolForge

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Related Compounds

[2-(4-ethoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654549
[2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654496
[2-(4-chloroanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2665383
[2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681395
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 42486896
[2-(4-carbamoylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2499683
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253828
[2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate
CID 7363378
(4-cyanophenyl)methyl 3-chloro-5-ethoxy-4-propoxybenzoate
CID 7363374
[2-(4-cyanoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2615023
[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 42402230
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 41229452

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate (CID 7684145) is [2-(4-cyanoanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate is CCCOc1c(Cl)cc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1OC.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate?
The InChIKey is NPQXZZXFLJHKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O5/c1-3-8-27-19-16(21)9-14(10-17(19)26-2)20(25)28-12-18(24)23-15-6-4-13(11-22)5-7-15/h4-7,9-10H,3,8,12H2,1-2H3,(H,23,24).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate?
[2-(4-cyanoanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate has a molecular weight of 402.83 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate is sourced from PubChem (CID 7684145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).