N-[(E)-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methylideneamino]-4-nitroaniline

C53H71N3O4 — CID 177407664

IUPACN-[(E)-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methylideneamino]-4-nitroaniline
SMILESCCCCCCCCCCCCOc1ccc(/C=C/c2cc(/C=C/c3ccc(OCCCCCCCCCCCC)cc3)cc(/C=N/Nc3ccc([N+](=O)[O-])cc3)c2)cc1
InChIInChI=1S/C53H71N3O4/c1-3-5-7-9-11-13-15-17-19-21-39-59-52-35-27-45(28-36-52)23-25-47-41-48(43-49(42-47)44-54-55-50-31-33-51(34-32-50)56(57)58)26-24-46-29-37-53(38-30-46)60-40-22-20-18-16-14-12-10-8-6-4-2/h23-38,41-44,55H,3-22,39-40H2,1-2H3/b25-23+,26-24+,54-44+
InChIKeyPPLPUFHPLWYUTB-SUJLFKIDSA-N
MW814.17 g/mol
LogP15.98
Rot. Bonds32

About N-[(E)-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methylideneamino]-4-nitroaniline

N-[(E)-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methylideneamino]-4-nitroaniline (PubChem CID 177407664) has the molecular formula C53H71N3O4 and a molecular weight of 814.17 g/mol. Its IUPAC name is N-[(E)-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methylideneamino]-4-nitroaniline.

Molecular Properties

Compound NameN-[(E)-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methylideneamino]-4-nitroaniline
PubChem CID177407664
Molecular FormulaC53H71N3O4
Molecular Weight814.17 g/mol
Exact Mass813.54
IUPAC NameN-[(E)-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methylideneamino]-4-nitroaniline
SMILESCCCCCCCCCCCCOc1ccc(/C=C/c2cc(/C=C/c3ccc(OCCCCCCCCCCCC)cc3)cc(/C=N/Nc3ccc([N+](=O)[O-])cc3)c2)cc1
InChIInChI=1S/C53H71N3O4/c1-3-5-7-9-11-13-15-17-19-21-39-59-52-35-27-45(28-36-52)23-25-47-41-48(43-49(42-47)44-54-55-50-31-33-51(34-32-50)56(57)58)26-24-46-29-37-53(38-30-46)60-40-22-20-18-16-14-12-10-8-6-4-2/h23-38,41-44,55H,3-22,39-40H2,1-2H3/b25-23+,26-24+,54-44+
InChIKeyPPLPUFHPLWYUTB-SUJLFKIDSA-N
XLogP15.98
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.17
LogP ≤ 515.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

N-[(E)-(3-butoxyphenyl)methylideneamino]-4-nitroaniline
CID 110506439
N-[(E)-(4-ethoxyphenyl)methylideneamino]-4-nitroaniline
CID 5332551
N-[[5-chloro-2-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline
CID 3613123
1-nitro-4-octadecoxybenzene
CID 4258205
(E)-N-(4-butoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 17186941
4-nitro-N-[(E)-[4-(3-phenylpropoxy)phenyl]methylideneamino]aniline
CID 110506375
N-[(4-hexoxyphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 26012780
N-(benzylideneamino)-4-nonoxyaniline
CID 69412434
formic acid;1-hexoxy-4-nitrobenzene
CID 171658812
(E)-N-[(4-hexoxyphenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187254
4-hexoxy-N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzohydrazide
CID 17187078
4-nitro-N-(4-pentoxyphenyl)benzenesulfonamide
CID 19169192

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methylideneamino]-4-nitroaniline?
The IUPAC name of N-[(E)-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methylideneamino]-4-nitroaniline (CID 177407664) is N-[(E)-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methylideneamino]-4-nitroaniline.
What is the SMILES notation for N-[(E)-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methylideneamino]-4-nitroaniline?
The canonical SMILES for N-[(E)-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methylideneamino]-4-nitroaniline is CCCCCCCCCCCCOc1ccc(/C=C/c2cc(/C=C/c3ccc(OCCCCCCCCCCCC)cc3)cc(/C=N/Nc3ccc([N+](=O)[O-])cc3)c2)cc1.
What is the InChIKey of N-[(E)-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methylideneamino]-4-nitroaniline?
The InChIKey is PPLPUFHPLWYUTB-SUJLFKIDSA-N. The full InChI is InChI=1S/C53H71N3O4/c1-3-5-7-9-11-13-15-17-19-21-39-59-52-35-27-45(28-36-52)23-25-47-41-48(43-49(42-47)44-54-55-50-31-33-51(34-32-50)56(57)58)26-24-46-29-37-53(38-30-46)60-40-22-20-18-16-14-12-10-8-6-4-2/h23-38,41-44,55H,3-22,39-40H2,1-2H3/b25-23+,26-24+,54-44+.
What are the key properties of N-[(E)-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methylideneamino]-4-nitroaniline?
N-[(E)-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methylideneamino]-4-nitroaniline has a molecular weight of 814.17 g/mol, XLogP of 15.98, 32 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methylideneamino]-4-nitroaniline is sourced from PubChem (CID 177407664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).