5-dodecoxy-2-[(Z)-C-ethyl-N-(4-nitroanilino)carbonimidoyl]phenol

C27H39N3O4 — CID 136886762

IUPAC5-dodecoxy-2-[(Z)-C-ethyl-N-(4-nitroanilino)carbonimidoyl]phenol
SMILESCCCCCCCCCCCCOc1ccc(/C(CC)=N\Nc2ccc([N+](=O)[O-])cc2)c(O)c1
InChIInChI=1S/C27H39N3O4/c1-3-5-6-7-8-9-10-11-12-13-20-34-24-18-19-25(27(31)21-24)26(4-2)29-28-22-14-16-23(17-15-22)30(32)33/h14-19,21,28,31H,3-13,20H2,1-2H3/b29-26-
InChIKeyYNACSGMNAWUVQJ-WCTVFOPTSA-N
MW469.63 g/mol
LogP7.83
Rot. Bonds17

About 5-dodecoxy-2-[(Z)-C-ethyl-N-(4-nitroanilino)carbonimidoyl]phenol

5-dodecoxy-2-[(Z)-C-ethyl-N-(4-nitroanilino)carbonimidoyl]phenol (PubChem CID 136886762) has the molecular formula C27H39N3O4 and a molecular weight of 469.63 g/mol. Its IUPAC name is 5-dodecoxy-2-[(Z)-C-ethyl-N-(4-nitroanilino)carbonimidoyl]phenol.

Molecular Properties

Compound Name5-dodecoxy-2-[(Z)-C-ethyl-N-(4-nitroanilino)carbonimidoyl]phenol
PubChem CID136886762
Molecular FormulaC27H39N3O4
Molecular Weight469.63 g/mol
Exact Mass469.29
IUPAC Name5-dodecoxy-2-[(Z)-C-ethyl-N-(4-nitroanilino)carbonimidoyl]phenol
SMILESCCCCCCCCCCCCOc1ccc(/C(CC)=N\Nc2ccc([N+](=O)[O-])cc2)c(O)c1
InChIInChI=1S/C27H39N3O4/c1-3-5-6-7-8-9-10-11-12-13-20-34-24-18-19-25(27(31)21-24)26(4-2)29-28-22-14-16-23(17-15-22)30(32)33/h14-19,21,28,31H,3-13,20H2,1-2H3/b29-26-
InChIKeyYNACSGMNAWUVQJ-WCTVFOPTSA-N
XLogP7.83
TPSA96.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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'}

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Related Compounds

1-nitro-4-octadecoxybenzene
CID 4258205
5-butoxy-2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenol
CID 137035171
N-[(E)-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methylideneamino]-4-nitroaniline
CID 177407664
formic acid;1-hexoxy-4-nitrobenzene
CID 171658812
4-[(E)-C-ethyl-N-(4-nitroanilino)carbonimidoyl]-2-methylphenol
CID 135683117
N-[(E)-(3-butoxyphenyl)methylideneamino]-4-nitroaniline
CID 110506439
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
5-butoxy-2-[(Z)-N-hydroxy-C-undecylcarbonimidoyl]phenol
CID 135699539
5-butoxy-2-(N-hydroxy-C-tridecylcarbonimidoyl)phenol
CID 4282509
N-[[5-chloro-2-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline
CID 3613123
4-nitrophenol;1-nonoxynonane
CID 69294501
1-nitro-4-[1-(4-octoxyphenyl)ethenyl]benzene
CID 19835485

Frequently Asked Questions

What is the IUPAC name of 5-dodecoxy-2-[(Z)-C-ethyl-N-(4-nitroanilino)carbonimidoyl]phenol?
The IUPAC name of 5-dodecoxy-2-[(Z)-C-ethyl-N-(4-nitroanilino)carbonimidoyl]phenol (CID 136886762) is 5-dodecoxy-2-[(Z)-C-ethyl-N-(4-nitroanilino)carbonimidoyl]phenol.
What is the SMILES notation for 5-dodecoxy-2-[(Z)-C-ethyl-N-(4-nitroanilino)carbonimidoyl]phenol?
The canonical SMILES for 5-dodecoxy-2-[(Z)-C-ethyl-N-(4-nitroanilino)carbonimidoyl]phenol is CCCCCCCCCCCCOc1ccc(/C(CC)=N\Nc2ccc([N+](=O)[O-])cc2)c(O)c1.
What is the InChIKey of 5-dodecoxy-2-[(Z)-C-ethyl-N-(4-nitroanilino)carbonimidoyl]phenol?
The InChIKey is YNACSGMNAWUVQJ-WCTVFOPTSA-N. The full InChI is InChI=1S/C27H39N3O4/c1-3-5-6-7-8-9-10-11-12-13-20-34-24-18-19-25(27(31)21-24)26(4-2)29-28-22-14-16-23(17-15-22)30(32)33/h14-19,21,28,31H,3-13,20H2,1-2H3/b29-26-.
What are the key properties of 5-dodecoxy-2-[(Z)-C-ethyl-N-(4-nitroanilino)carbonimidoyl]phenol?
5-dodecoxy-2-[(Z)-C-ethyl-N-(4-nitroanilino)carbonimidoyl]phenol has a molecular weight of 469.63 g/mol, XLogP of 7.83, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dodecoxy-2-[(Z)-C-ethyl-N-(4-nitroanilino)carbonimidoyl]phenol is sourced from PubChem (CID 136886762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).