4-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]-2-octadecoxynaphthalen-1-ol

C35H46F3N3O4 — CID 135760613

IUPAC4-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]-2-octadecoxynaphthalen-1-ol
SMILESCCCCCCCCCCCCCCCCCCOc1cc(/N=N/c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2ccccc2c1O
InChIInChI=1S/C35H46F3N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-45-33-26-31(28-20-17-18-21-29(28)34(33)42)40-39-30-23-22-27(35(36,37)38)25-32(30)41(43)44/h17-18,20-23,25-26,42H,2-16,19,24H2,1H3/b40-39+
InChIKeyRZTBBVRYWOBHRF-XQQUEIPISA-N
MW629.76 g/mol
LogP12.53
Rot. Bonds21

About 4-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]-2-octadecoxynaphthalen-1-ol

4-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]-2-octadecoxynaphthalen-1-ol (PubChem CID 135760613) has the molecular formula C35H46F3N3O4 and a molecular weight of 629.76 g/mol. Its IUPAC name is 4-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]-2-octadecoxynaphthalen-1-ol.

Molecular Properties

Compound Name4-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]-2-octadecoxynaphthalen-1-ol
PubChem CID135760613
Molecular FormulaC35H46F3N3O4
Molecular Weight629.76 g/mol
Exact Mass629.34
IUPAC Name4-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]-2-octadecoxynaphthalen-1-ol
SMILESCCCCCCCCCCCCCCCCCCOc1cc(/N=N/c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2ccccc2c1O
InChIInChI=1S/C35H46F3N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-45-33-26-31(28-20-17-18-21-29(28)34(33)42)40-39-30-23-22-27(35(36,37)38)25-32(30)41(43)44/h17-18,20-23,25-26,42H,2-16,19,24H2,1H3/b40-39+
InChIKeyRZTBBVRYWOBHRF-XQQUEIPISA-N
XLogP12.53
TPSA97.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.76
LogP ≤ 512.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]-2-octadecoxynaphthalen-1-ol?
The IUPAC name of 4-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]-2-octadecoxynaphthalen-1-ol (CID 135760613) is 4-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]-2-octadecoxynaphthalen-1-ol.
What is the SMILES notation for 4-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]-2-octadecoxynaphthalen-1-ol?
The canonical SMILES for 4-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]-2-octadecoxynaphthalen-1-ol is CCCCCCCCCCCCCCCCCCOc1cc(/N=N/c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2ccccc2c1O.
What is the InChIKey of 4-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]-2-octadecoxynaphthalen-1-ol?
The InChIKey is RZTBBVRYWOBHRF-XQQUEIPISA-N. The full InChI is InChI=1S/C35H46F3N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-45-33-26-31(28-20-17-18-21-29(28)34(33)42)40-39-30-23-22-27(35(36,37)38)25-32(30)41(43)44/h17-18,20-23,25-26,42H,2-16,19,24H2,1H3/b40-39+.
What are the key properties of 4-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]-2-octadecoxynaphthalen-1-ol?
4-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]-2-octadecoxynaphthalen-1-ol has a molecular weight of 629.76 g/mol, XLogP of 12.53, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]-2-octadecoxynaphthalen-1-ol is sourced from PubChem (CID 135760613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).