[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate

C22H21ClN2O6 — CID 34712564

IUPAC[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
SMILESCOc1ccc(CN(C(=O)COC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)C2CC2)cc1
InChIInChI=1S/C22H21ClN2O6/c1-30-18-8-2-16(3-9-18)13-24(17-6-7-17)21(26)14-31-22(27)11-5-15-4-10-19(23)20(12-15)25(28)29/h2-5,8-12,17H,6-7,13-14H2,1H3/b11-5+
InChIKeyNSSLQMHNMQQACT-VZUCSPMQSA-N
MW444.87 g/mol
LogP4.00
Rot. Bonds9

About [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate

[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate (PubChem CID 34712564) has the molecular formula C22H21ClN2O6 and a molecular weight of 444.87 g/mol. Its IUPAC name is [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
PubChem CID34712564
Molecular FormulaC22H21ClN2O6
Molecular Weight444.87 g/mol
Exact Mass444.11
IUPAC Name[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
SMILESCOc1ccc(CN(C(=O)COC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)C2CC2)cc1
InChIInChI=1S/C22H21ClN2O6/c1-30-18-8-2-16(3-9-18)13-24(17-6-7-17)21(26)14-31-22(27)11-5-15-4-10-19(23)20(12-15)25(28)29/h2-5,8-12,17H,6-7,13-14H2,1H3/b11-5+
InChIKeyNSSLQMHNMQQACT-VZUCSPMQSA-N
XLogP4.00
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.87
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 34193919
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 34860647
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 41358431
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 41357847
4-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzamide
CID 9298244
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 71954253
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2388527
tert-butyl 3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 76657442
2-(2-chlorophenoxy)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 78811041
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 41356244
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 18201249
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 34579944

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate (CID 34712564) is [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate is COc1ccc(CN(C(=O)COC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)C2CC2)cc1.
What is the InChIKey of [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
The InChIKey is NSSLQMHNMQQACT-VZUCSPMQSA-N. The full InChI is InChI=1S/C22H21ClN2O6/c1-30-18-8-2-16(3-9-18)13-24(17-6-7-17)21(26)14-31-22(27)11-5-15-4-10-19(23)20(12-15)25(28)29/h2-5,8-12,17H,6-7,13-14H2,1H3/b11-5+.
What are the key properties of [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate has a molecular weight of 444.87 g/mol, XLogP of 4.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 34712564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).