ethyl 3-[2-(4-ethoxyphenoxy)ethylcarbamoyl]-5-nitrobenzoate

C20H22N2O7 — CID 9022612

IUPACethyl 3-[2-(4-ethoxyphenoxy)ethylcarbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)NCCOc2ccc(OCC)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H22N2O7/c1-3-27-17-5-7-18(8-6-17)29-10-9-21-19(23)14-11-15(20(24)28-4-2)13-16(12-14)22(25)26/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,21,23)
InChIKeyVECVQAVSXWDVEP-UHFFFAOYSA-N
MW402.40 g/mol
LogP2.98
Rot. Bonds10

About ethyl 3-[2-(4-ethoxyphenoxy)ethylcarbamoyl]-5-nitrobenzoate

ethyl 3-[2-(4-ethoxyphenoxy)ethylcarbamoyl]-5-nitrobenzoate (PubChem CID 9022612) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is ethyl 3-[2-(4-ethoxyphenoxy)ethylcarbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[2-(4-ethoxyphenoxy)ethylcarbamoyl]-5-nitrobenzoate
PubChem CID9022612
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Nameethyl 3-[2-(4-ethoxyphenoxy)ethylcarbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)NCCOc2ccc(OCC)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H22N2O7/c1-3-27-17-5-7-18(8-6-17)29-10-9-21-19(23)14-11-15(20(24)28-4-2)13-16(12-14)22(25)26/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,21,23)
InChIKeyVECVQAVSXWDVEP-UHFFFAOYSA-N
XLogP2.98
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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2-chloro-N-[2-(4-ethoxyphenoxy)ethyl]-5-nitrobenzamide
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CID 43002742
ethyl 3-(dimethylaminocarbamoyl)-5-nitrobenzoate
CID 9179836
ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 8760197
ethyl 3-[[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]carbamoyl]-5-nitrobenzoate
CID 55878140

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(4-ethoxyphenoxy)ethylcarbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[2-(4-ethoxyphenoxy)ethylcarbamoyl]-5-nitrobenzoate (CID 9022612) is ethyl 3-[2-(4-ethoxyphenoxy)ethylcarbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[2-(4-ethoxyphenoxy)ethylcarbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[2-(4-ethoxyphenoxy)ethylcarbamoyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)NCCOc2ccc(OCC)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[2-(4-ethoxyphenoxy)ethylcarbamoyl]-5-nitrobenzoate?
The InChIKey is VECVQAVSXWDVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7/c1-3-27-17-5-7-18(8-6-17)29-10-9-21-19(23)14-11-15(20(24)28-4-2)13-16(12-14)22(25)26/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,21,23).
What are the key properties of ethyl 3-[2-(4-ethoxyphenoxy)ethylcarbamoyl]-5-nitrobenzoate?
ethyl 3-[2-(4-ethoxyphenoxy)ethylcarbamoyl]-5-nitrobenzoate has a molecular weight of 402.40 g/mol, XLogP of 2.98, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(4-ethoxyphenoxy)ethylcarbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 9022612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).