2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl anthracene-9-carboxylate

C31H26N4O4 — CID 90992353

IUPAC2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl anthracene-9-carboxylate
SMILESCCN(CCOC(=O)c1c2ccccc2cc2ccccc12)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C31H26N4O4/c1-2-34(26-15-11-24(12-16-26)32-33-25-13-17-27(18-14-25)35(37)38)19-20-39-31(36)30-28-9-5-3-7-22(28)21-23-8-4-6-10-29(23)30/h3-18,21H,2,19-20H2,1H3/b33-32+
InChIKeyJVGKBSCSFMMXKP-ULIFNZDWSA-N
MW518.57 g/mol
LogP8.00
Rot. Bonds9

About 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl anthracene-9-carboxylate

2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl anthracene-9-carboxylate (PubChem CID 90992353) has the molecular formula C31H26N4O4 and a molecular weight of 518.57 g/mol. Its IUPAC name is 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl anthracene-9-carboxylate.

Molecular Properties

Compound Name2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl anthracene-9-carboxylate
PubChem CID90992353
Molecular FormulaC31H26N4O4
Molecular Weight518.57 g/mol
Exact Mass518.20
IUPAC Name2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl anthracene-9-carboxylate
SMILESCCN(CCOC(=O)c1c2ccccc2cc2ccccc12)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C31H26N4O4/c1-2-34(26-15-11-24(12-16-26)32-33-25-13-17-27(18-14-25)35(37)38)19-20-39-31(36)30-28-9-5-3-7-22(28)21-23-8-4-6-10-29(23)30/h3-18,21H,2,19-20H2,1H3/b33-32+
InChIKeyJVGKBSCSFMMXKP-ULIFNZDWSA-N
XLogP8.00
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.57
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl anthracene-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-N-[2-[1-[2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethyl]-4-[(4-nitrophenyl)diazenyl]aniline
CID 102574187
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl prop-2-enoate
CID 158565238
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl N-[2-(1H-indol-3-yl)ethyl]carbamate
CID 6733604
N-ethyl-4-[(4-nitrophenyl)diazenyl]-N-(2-prop-2-enoxyethyl)aniline
CID 102365331
2-[N-[2-(naphthalene-1-carbonyloxy)ethyl]-4-[(4-nitro-2-pent-4-ynoxyphenyl)diazenyl]anilino]ethyl naphthalene-1-carboxylate
CID 102381968
propyl 3-(diethylamino)anthracene-9-carboxylate
CID 135564260
2-(dimethylamino)ethyl anthracene-9-carboxylate
CID 71404240
methyl 2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethylamino]acetate
CID 11069071
tris[2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl] benzene-1,3,5-tricarboxylate
CID 102471911
5-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]-2-methylidenepentanoic acid
CID 18927821
2-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-N-ethylanilino]ethyl 3,5-dinitrobenzoate
CID 59926070
4,4-bis(4-hydroxyphenyl)pentanoic acid;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4,4-bis(4-hydroxyphenyl)pentanoate
CID 158650932

Frequently Asked Questions

What is the IUPAC name of 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl anthracene-9-carboxylate?
The IUPAC name of 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl anthracene-9-carboxylate (CID 90992353) is 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl anthracene-9-carboxylate.
What is the SMILES notation for 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl anthracene-9-carboxylate?
The canonical SMILES for 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl anthracene-9-carboxylate is CCN(CCOC(=O)c1c2ccccc2cc2ccccc12)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl anthracene-9-carboxylate?
The InChIKey is JVGKBSCSFMMXKP-ULIFNZDWSA-N. The full InChI is InChI=1S/C31H26N4O4/c1-2-34(26-15-11-24(12-16-26)32-33-25-13-17-27(18-14-25)35(37)38)19-20-39-31(36)30-28-9-5-3-7-22(28)21-23-8-4-6-10-29(23)30/h3-18,21H,2,19-20H2,1H3/b33-32+.
What are the key properties of 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl anthracene-9-carboxylate?
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl anthracene-9-carboxylate has a molecular weight of 518.57 g/mol, XLogP of 8.00, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl anthracene-9-carboxylate is sourced from PubChem (CID 90992353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).