[(Z)-[(2S)-2-(2,4-dinitrophenyl)cyclohexylidene]amino] 3,4,5-trimethoxybenzoate

C22H23N3O9 — CID 40822605

IUPAC[(Z)-[(2S)-2-(2,4-dinitrophenyl)cyclohexylidene]amino] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)O/N=C2/CCCC[C@H]2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C22H23N3O9/c1-31-19-10-13(11-20(32-2)21(19)33-3)22(26)34-23-17-7-5-4-6-15(17)16-9-8-14(24(27)28)12-18(16)25(29)30/h8-12,15H,4-7H2,1-3H3/b23-17-/t15-/m0/s1
InChIKeyLJRMRUQTCBVBOQ-ADSWHHSESA-N
MW473.44 g/mol
LogP4.40
Rot. Bonds8

About [(Z)-[(2S)-2-(2,4-dinitrophenyl)cyclohexylidene]amino] 3,4,5-trimethoxybenzoate

[(Z)-[(2S)-2-(2,4-dinitrophenyl)cyclohexylidene]amino] 3,4,5-trimethoxybenzoate (PubChem CID 40822605) has the molecular formula C22H23N3O9 and a molecular weight of 473.44 g/mol. Its IUPAC name is [(Z)-[(2S)-2-(2,4-dinitrophenyl)cyclohexylidene]amino] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(Z)-[(2S)-2-(2,4-dinitrophenyl)cyclohexylidene]amino] 3,4,5-trimethoxybenzoate
PubChem CID40822605
Molecular FormulaC22H23N3O9
Molecular Weight473.44 g/mol
Exact Mass473.14
IUPAC Name[(Z)-[(2S)-2-(2,4-dinitrophenyl)cyclohexylidene]amino] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)O/N=C2/CCCC[C@H]2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C22H23N3O9/c1-31-19-10-13(11-20(32-2)21(19)33-3)22(26)34-23-17-7-5-4-6-15(17)16-9-8-14(24(27)28)12-18(16)25(29)30/h8-12,15H,4-7H2,1-3H3/b23-17-/t15-/m0/s1
InChIKeyLJRMRUQTCBVBOQ-ADSWHHSESA-N
XLogP4.40
TPSA152.63 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.44
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[2-(2,4-dinitrophenyl)cyclohexylidene]amino] N-cyclohexylcarbamate
CID 3635551
[[2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-methoxybenzenesulfonate
CID 3800724
[(E)-[(2R)-2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-tert-butylbenzenesulfonate
CID 40822602
(2-nitrophenyl) 3,4,5-trimethoxybenzoate
CID 905326
[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4,5-trimethoxybenzoate
CID 2913010
(NE)-N-[2-(2,3,4-trimethoxyphenyl)cyclohexylidene]hydroxylamine
CID 5380531
7-(2,4-dinitrophenyl)azepan-2-one
CID 121009002
1-cyclopentyl-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 115648605
3,4,5-trimethoxy-N-[(Z)-[(2R)-2-phenylcyclohexylidene]amino]benzamide
CID 8974483
[(4-benzoyloxyiminocyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate
CID 5120394
3-O-(2,4-dinitrophenyl) 1-O-methyl benzene-1,3-dicarboxylate
CID 175233348
[(E)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3,4,5-trimethoxybenzoate
CID 5347342

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(2S)-2-(2,4-dinitrophenyl)cyclohexylidene]amino] 3,4,5-trimethoxybenzoate?
The IUPAC name of [(Z)-[(2S)-2-(2,4-dinitrophenyl)cyclohexylidene]amino] 3,4,5-trimethoxybenzoate (CID 40822605) is [(Z)-[(2S)-2-(2,4-dinitrophenyl)cyclohexylidene]amino] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [(Z)-[(2S)-2-(2,4-dinitrophenyl)cyclohexylidene]amino] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [(Z)-[(2S)-2-(2,4-dinitrophenyl)cyclohexylidene]amino] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)O/N=C2/CCCC[C@H]2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(OC)c1OC.
What is the InChIKey of [(Z)-[(2S)-2-(2,4-dinitrophenyl)cyclohexylidene]amino] 3,4,5-trimethoxybenzoate?
The InChIKey is LJRMRUQTCBVBOQ-ADSWHHSESA-N. The full InChI is InChI=1S/C22H23N3O9/c1-31-19-10-13(11-20(32-2)21(19)33-3)22(26)34-23-17-7-5-4-6-15(17)16-9-8-14(24(27)28)12-18(16)25(29)30/h8-12,15H,4-7H2,1-3H3/b23-17-/t15-/m0/s1.
What are the key properties of [(Z)-[(2S)-2-(2,4-dinitrophenyl)cyclohexylidene]amino] 3,4,5-trimethoxybenzoate?
[(Z)-[(2S)-2-(2,4-dinitrophenyl)cyclohexylidene]amino] 3,4,5-trimethoxybenzoate has a molecular weight of 473.44 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(2S)-2-(2,4-dinitrophenyl)cyclohexylidene]amino] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 40822605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).