[4-[N-[4-[2-[4-[methyl-(4-prop-2-enoyloxynaphthalen-1-yl)amino]phenyl]ethenyl]phenyl]-4-[(4-nitrophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate

C51H38N4O6 — CID 58937619

IUPAC[4-[N-[4-[2-[4-[methyl-(4-prop-2-enoyloxynaphthalen-1-yl)amino]phenyl]ethenyl]phenyl]-4-[(4-nitrophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate
SMILESC=CC(=O)Oc1ccc(N(C)c2ccc(C=Cc3ccc(N(c4ccc(Cc5ccc([N+](=O)[O-])cc5)cc4)c4ccc(OC(=O)C(=C)C#N)cc4)cc3)cc2)c2ccccc12
InChIInChI=1S/C51H38N4O6/c1-4-50(56)61-49-32-31-48(46-7-5-6-8-47(46)49)53(3)40-19-11-36(12-20-40)9-10-37-13-21-41(22-14-37)54(43-27-29-45(30-28-43)60-51(57)35(2)34-52)42-23-15-38(16-24-42)33-39-17-25-44(26-18-39)55(58)59/h4-32H,1-2,33H2,3H3
InChIKeyOFSPCKRDXWNHHM-UHFFFAOYSA-N
MW802.89 g/mol
LogP11.82
Rot. Bonds14

About [4-[N-[4-[2-[4-[methyl-(4-prop-2-enoyloxynaphthalen-1-yl)amino]phenyl]ethenyl]phenyl]-4-[(4-nitrophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate

[4-[N-[4-[2-[4-[methyl-(4-prop-2-enoyloxynaphthalen-1-yl)amino]phenyl]ethenyl]phenyl]-4-[(4-nitrophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate (PubChem CID 58937619) has the molecular formula C51H38N4O6 and a molecular weight of 802.89 g/mol. Its IUPAC name is [4-[N-[4-[2-[4-[methyl-(4-prop-2-enoyloxynaphthalen-1-yl)amino]phenyl]ethenyl]phenyl]-4-[(4-nitrophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate.

Molecular Properties

Compound Name[4-[N-[4-[2-[4-[methyl-(4-prop-2-enoyloxynaphthalen-1-yl)amino]phenyl]ethenyl]phenyl]-4-[(4-nitrophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate
PubChem CID58937619
Molecular FormulaC51H38N4O6
Molecular Weight802.89 g/mol
Exact Mass802.28
IUPAC Name[4-[N-[4-[2-[4-[methyl-(4-prop-2-enoyloxynaphthalen-1-yl)amino]phenyl]ethenyl]phenyl]-4-[(4-nitrophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate
SMILESC=CC(=O)Oc1ccc(N(C)c2ccc(C=Cc3ccc(N(c4ccc(Cc5ccc([N+](=O)[O-])cc5)cc4)c4ccc(OC(=O)C(=C)C#N)cc4)cc3)cc2)c2ccccc12
InChIInChI=1S/C51H38N4O6/c1-4-50(56)61-49-32-31-48(46-7-5-6-8-47(46)49)53(3)40-19-11-36(12-20-40)9-10-37-13-21-41(22-14-37)54(43-27-29-45(30-28-43)60-51(57)35(2)34-52)42-23-15-38(16-24-42)33-39-17-25-44(26-18-39)55(58)59/h4-32H,1-2,33H2,3H3
InChIKeyOFSPCKRDXWNHHM-UHFFFAOYSA-N
XLogP11.82
TPSA126.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.89
LogP ≤ 511.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[N-[4-[2-[4-[methyl-(4-prop-2-enoyloxynaphthalen-1-yl)amino]phenyl]ethenyl]phenyl]-4-[(4-nitrophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate 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

[4-[N-[4-[2-[4-(N-methyl-4-prop-2-enoyloxyanilino)phenyl]ethenyl]phenyl]-4-[(4-nitrosophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate
CID 89169456
[4-(N-(4-benzylphenyl)anilino)phenyl] prop-2-enoate
CID 89016777
[4-(4-methyl-N-[4-[2-[10-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]anilino)phenyl] prop-2-enoate
CID 59302166
[4-(4-nitro-N-[4-[4-[4-(4-nitro-N-(4-prop-2-enoyloxyphenyl)anilino)phenoxy]butoxy]phenyl]anilino)phenyl]methyl prop-2-enoate
CID 22089911
[4-(4-methyl-N-[4-[2-[4-[2-[4-(4-methyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl] prop-2-enoate
CID 58807715
N,N-bis(4-ethoxyphenyl)-4-[(E)-2-(4-nitrophenyl)ethenyl]aniline
CID 102288244
(4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 70427728
[4-(N-naphthalen-2-yl-4-prop-2-enoyloxyanilino)phenyl]methyl 2-methylprop-2-enoate
CID 59832740
[10-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-9-yl] prop-2-enoate
CID 59302149
[4-[[4-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyphenyl]methyl]phenyl] 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 123934625
(4-nitrophenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 19206827
[4-[4-(2-ethenoxyethyl)-N-[10-[2-(4-ethoxyphenyl)ethenyl]anthracen-9-yl]anilino]phenyl] prop-2-enoate
CID 59899796

Frequently Asked Questions

What is the IUPAC name of [4-[N-[4-[2-[4-[methyl-(4-prop-2-enoyloxynaphthalen-1-yl)amino]phenyl]ethenyl]phenyl]-4-[(4-nitrophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate?
The IUPAC name of [4-[N-[4-[2-[4-[methyl-(4-prop-2-enoyloxynaphthalen-1-yl)amino]phenyl]ethenyl]phenyl]-4-[(4-nitrophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate (CID 58937619) is [4-[N-[4-[2-[4-[methyl-(4-prop-2-enoyloxynaphthalen-1-yl)amino]phenyl]ethenyl]phenyl]-4-[(4-nitrophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate.
What is the SMILES notation for [4-[N-[4-[2-[4-[methyl-(4-prop-2-enoyloxynaphthalen-1-yl)amino]phenyl]ethenyl]phenyl]-4-[(4-nitrophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate?
The canonical SMILES for [4-[N-[4-[2-[4-[methyl-(4-prop-2-enoyloxynaphthalen-1-yl)amino]phenyl]ethenyl]phenyl]-4-[(4-nitrophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate is C=CC(=O)Oc1ccc(N(C)c2ccc(C=Cc3ccc(N(c4ccc(Cc5ccc([N+](=O)[O-])cc5)cc4)c4ccc(OC(=O)C(=C)C#N)cc4)cc3)cc2)c2ccccc12.
What is the InChIKey of [4-[N-[4-[2-[4-[methyl-(4-prop-2-enoyloxynaphthalen-1-yl)amino]phenyl]ethenyl]phenyl]-4-[(4-nitrophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate?
The InChIKey is OFSPCKRDXWNHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H38N4O6/c1-4-50(56)61-49-32-31-48(46-7-5-6-8-47(46)49)53(3)40-19-11-36(12-20-40)9-10-37-13-21-41(22-14-37)54(43-27-29-45(30-28-43)60-51(57)35(2)34-52)42-23-15-38(16-24-42)33-39-17-25-44(26-18-39)55(58)59/h4-32H,1-2,33H2,3H3.
What are the key properties of [4-[N-[4-[2-[4-[methyl-(4-prop-2-enoyloxynaphthalen-1-yl)amino]phenyl]ethenyl]phenyl]-4-[(4-nitrophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate?
[4-[N-[4-[2-[4-[methyl-(4-prop-2-enoyloxynaphthalen-1-yl)amino]phenyl]ethenyl]phenyl]-4-[(4-nitrophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate has a molecular weight of 802.89 g/mol, XLogP of 11.82, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-[4-[2-[4-[methyl-(4-prop-2-enoyloxynaphthalen-1-yl)amino]phenyl]ethenyl]phenyl]-4-[(4-nitrophenyl)methyl]anilino]phenyl] 2-cyanoprop-2-enoate is sourced from PubChem (CID 58937619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).