[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate

C20H18ClN3O8 — CID 27043311

IUPAC[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)ccc1OCC(N)=O
InChIInChI=1S/C20H18ClN3O8/c1-30-17-8-12(2-6-16(17)31-10-18(22)25)3-7-20(27)32-11-19(26)23-15-9-13(24(28)29)4-5-14(15)21/h2-9H,10-11H2,1H3,(H2,22,25)(H,23,26)/b7-3+
InChIKeyUVERCTVAKJSQLM-XVNBXDOJSA-N
MW463.83 g/mol
LogP2.32
Rot. Bonds10

About [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate

[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 27043311) has the molecular formula C20H18ClN3O8 and a molecular weight of 463.83 g/mol. Its IUPAC name is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
PubChem CID27043311
Molecular FormulaC20H18ClN3O8
Molecular Weight463.83 g/mol
Exact Mass463.08
IUPAC Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)ccc1OCC(N)=O
InChIInChI=1S/C20H18ClN3O8/c1-30-17-8-12(2-6-16(17)31-10-18(22)25)3-7-20(27)32-11-19(26)23-15-9-13(24(28)29)4-5-14(15)21/h2-9H,10-11H2,1H3,(H2,22,25)(H,23,26)/b7-3+
InChIKeyUVERCTVAKJSQLM-XVNBXDOJSA-N
XLogP2.32
TPSA160.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.83
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 46793025
[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966283
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 4540243
N-(2-chloro-5-nitrophenyl)-2-(2-methoxy-4-methylphenoxy)acetamide
CID 17359240
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953335
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 5226366
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 2618562
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861566
[2-(2-chloroanilino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7791013
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 35987746
[2-(2,4-dichloroanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 18286839
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2388527

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate (CID 27043311) is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)ccc1OCC(N)=O.
What is the InChIKey of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is UVERCTVAKJSQLM-XVNBXDOJSA-N. The full InChI is InChI=1S/C20H18ClN3O8/c1-30-17-8-12(2-6-16(17)31-10-18(22)25)3-7-20(27)32-11-19(26)23-15-9-13(24(28)29)4-5-14(15)21/h2-9H,10-11H2,1H3,(H2,22,25)(H,23,26)/b7-3+.
What are the key properties of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate?
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 463.83 g/mol, XLogP of 2.32, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 27043311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).