[2-(4-ethoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate

C20H22ClNO6 — CID 7654549

IUPAC[2-(4-ethoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
SMILESCCOc1ccc(NC(=O)COC(=O)c2cc(Cl)c(OCC)c(OC)c2)cc1
InChIInChI=1S/C20H22ClNO6/c1-4-26-15-8-6-14(7-9-15)22-18(23)12-28-20(24)13-10-16(21)19(27-5-2)17(11-13)25-3/h6-11H,4-5,12H2,1-3H3,(H,22,23)
InChIKeyPQQGETVOWOKYRQ-UHFFFAOYSA-N
MW407.85 g/mol
LogP3.94
Rot. Bonds9

About [2-(4-ethoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate

[2-(4-ethoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate (PubChem CID 7654549) has the molecular formula C20H22ClNO6 and a molecular weight of 407.85 g/mol. Its IUPAC name is [2-(4-ethoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate.

Molecular Properties

Compound Name[2-(4-ethoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
PubChem CID7654549
Molecular FormulaC20H22ClNO6
Molecular Weight407.85 g/mol
Exact Mass407.11
IUPAC Name[2-(4-ethoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
SMILESCCOc1ccc(NC(=O)COC(=O)c2cc(Cl)c(OCC)c(OC)c2)cc1
InChIInChI=1S/C20H22ClNO6/c1-4-26-15-8-6-14(7-9-15)22-18(23)12-28-20(24)13-10-16(21)19(27-5-2)17(11-13)25-3/h6-11H,4-5,12H2,1-3H3,(H,22,23)
InChIKeyPQQGETVOWOKYRQ-UHFFFAOYSA-N
XLogP3.94
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654496
[2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681395
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253828
[2-(4-ethoxyanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-hydroxybenzoate
CID 7359100
[2-(4-chloroanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2665383
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 41229452
[2-(4-carbamoylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2499683
[2-(4-ethoxyanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558714
[2-(4-cyanoanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 7684145
[2-(2-ethoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253818
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253748
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253813

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate?
The IUPAC name of [2-(4-ethoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate (CID 7654549) is [2-(4-ethoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate.
What is the SMILES notation for [2-(4-ethoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate?
The canonical SMILES for [2-(4-ethoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate is CCOc1ccc(NC(=O)COC(=O)c2cc(Cl)c(OCC)c(OC)c2)cc1.
What is the InChIKey of [2-(4-ethoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate?
The InChIKey is PQQGETVOWOKYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO6/c1-4-26-15-8-6-14(7-9-15)22-18(23)12-28-20(24)13-10-16(21)19(27-5-2)17(11-13)25-3/h6-11H,4-5,12H2,1-3H3,(H,22,23).
What are the key properties of [2-(4-ethoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate?
[2-(4-ethoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate has a molecular weight of 407.85 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate is sourced from PubChem (CID 7654549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).