2-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-N-ethylanilino]ethyl 3,5-dinitrobenzoate

C29H32N4O6 — CID 59926070

IUPAC2-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-N-ethylanilino]ethyl 3,5-dinitrobenzoate
SMILESCCN(CC)c1ccc(/C=C/c2ccc(N(CC)CCOC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C29H32N4O6/c1-4-30(5-2)25-13-9-22(10-14-25)7-8-23-11-15-26(16-12-23)31(6-3)17-18-39-29(34)24-19-27(32(35)36)21-28(20-24)33(37)38/h7-16,19-21H,4-6,17-18H2,1-3H3/b8-7+
InChIKeyUJQXHEXLMHFDPZ-BQYQJAHWSA-N
MW532.60 g/mol
LogP6.20
Rot. Bonds13

About 2-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-N-ethylanilino]ethyl 3,5-dinitrobenzoate

2-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-N-ethylanilino]ethyl 3,5-dinitrobenzoate (PubChem CID 59926070) has the molecular formula C29H32N4O6 and a molecular weight of 532.60 g/mol. Its IUPAC name is 2-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-N-ethylanilino]ethyl 3,5-dinitrobenzoate.

Molecular Properties

Compound Name2-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-N-ethylanilino]ethyl 3,5-dinitrobenzoate
PubChem CID59926070
Molecular FormulaC29H32N4O6
Molecular Weight532.60 g/mol
Exact Mass532.23
IUPAC Name2-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-N-ethylanilino]ethyl 3,5-dinitrobenzoate
SMILESCCN(CC)c1ccc(/C=C/c2ccc(N(CC)CCOC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C29H32N4O6/c1-4-30(5-2)25-13-9-22(10-14-25)7-8-23-11-15-26(16-12-23)31(6-3)17-18-39-29(34)24-19-27(32(35)36)21-28(20-24)33(37)38/h7-16,19-21H,4-6,17-18H2,1-3H3/b8-7+
InChIKeyUJQXHEXLMHFDPZ-BQYQJAHWSA-N
XLogP6.20
TPSA119.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.60
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(S)-2-[4-[2-[4-(diethylamino)phenyl]ethenyl]-N-ethylanilino]ethoxy-(4-nitrophenyl)methanol
CID 123457126
N'-ethyl-N'-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethane-1,2-diamine
CID 90277351
N-butyl-N-ethyl-4-[2-(4-nitrophenyl)ethenyl]aniline
CID 67941461
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl anthracene-9-carboxylate
CID 90992353
2-(diethylamino)ethyl 4-nitrobenzoate;hydrochloride
CID 12718038
2-[N-(2-acetyloxyethyl)-4-[(E)-2-[1-(2-aminoethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethyl acetate
CID 23787086
N,N-diethyl-4-[(Z)-2-nitroethenyl]aniline
CID 23774723
2-[N-(2-acetyloxyethyl)-4-[(E)-2-(3,5-dinitrothiophen-2-yl)ethenyl]anilino]ethyl acetate
CID 10742741
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl prop-2-enoate
CID 158565238
2-(4-amino-N-ethyl-3-methylanilino)ethyl nitrate
CID 131700851
4-[2-[3,5-bis[2-[4-(diethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diethylaniline
CID 57028933

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-N-ethylanilino]ethyl 3,5-dinitrobenzoate?
The IUPAC name of 2-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-N-ethylanilino]ethyl 3,5-dinitrobenzoate (CID 59926070) is 2-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-N-ethylanilino]ethyl 3,5-dinitrobenzoate.
What is the SMILES notation for 2-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-N-ethylanilino]ethyl 3,5-dinitrobenzoate?
The canonical SMILES for 2-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-N-ethylanilino]ethyl 3,5-dinitrobenzoate is CCN(CC)c1ccc(/C=C/c2ccc(N(CC)CCOC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)cc1.
What is the InChIKey of 2-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-N-ethylanilino]ethyl 3,5-dinitrobenzoate?
The InChIKey is UJQXHEXLMHFDPZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C29H32N4O6/c1-4-30(5-2)25-13-9-22(10-14-25)7-8-23-11-15-26(16-12-23)31(6-3)17-18-39-29(34)24-19-27(32(35)36)21-28(20-24)33(37)38/h7-16,19-21H,4-6,17-18H2,1-3H3/b8-7+.
What are the key properties of 2-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-N-ethylanilino]ethyl 3,5-dinitrobenzoate?
2-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-N-ethylanilino]ethyl 3,5-dinitrobenzoate has a molecular weight of 532.60 g/mol, XLogP of 6.20, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-N-ethylanilino]ethyl 3,5-dinitrobenzoate is sourced from PubChem (CID 59926070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).