[4-(2-nitro-4-octan-2-yloxyphenyl)phenyl] 4-decoxybenzoate

C37H49NO6 — CID 102533198

IUPAC[4-(2-nitro-4-octan-2-yloxyphenyl)phenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC(C)CCCCCC)cc3[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C37H49NO6/c1-4-6-8-10-11-12-13-15-27-42-32-21-19-31(20-22-32)37(39)44-33-23-17-30(18-24-33)35-26-25-34(28-36(35)38(40)41)43-29(3)16-14-9-7-5-2/h17-26,28-29H,4-16,27H2,1-3H3
InChIKeyNKOXAUWRCGELQM-UHFFFAOYSA-N
MW603.80 g/mol
LogP10.74
Rot. Bonds21

About [4-(2-nitro-4-octan-2-yloxyphenyl)phenyl] 4-decoxybenzoate

[4-(2-nitro-4-octan-2-yloxyphenyl)phenyl] 4-decoxybenzoate (PubChem CID 102533198) has the molecular formula C37H49NO6 and a molecular weight of 603.80 g/mol. Its IUPAC name is [4-(2-nitro-4-octan-2-yloxyphenyl)phenyl] 4-decoxybenzoate.

Molecular Properties

Compound Name[4-(2-nitro-4-octan-2-yloxyphenyl)phenyl] 4-decoxybenzoate
PubChem CID102533198
Molecular FormulaC37H49NO6
Molecular Weight603.80 g/mol
Exact Mass603.36
IUPAC Name[4-(2-nitro-4-octan-2-yloxyphenyl)phenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC(C)CCCCCC)cc3[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C37H49NO6/c1-4-6-8-10-11-12-13-15-27-42-32-21-19-31(20-22-32)37(39)44-33-23-17-30(18-24-33)35-26-25-34(28-36(35)38(40)41)43-29(3)16-14-9-7-5-2/h17-26,28-29H,4-16,27H2,1-3H3
InChIKeyNKOXAUWRCGELQM-UHFFFAOYSA-N
XLogP10.74
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.80
LogP ≤ 510.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

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Related Compounds

(4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 14669785
[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate
CID 14669812
(4-octan-2-yloxyphenyl) 4-[4-(2-hydroxyethoxy)phenyl]benzoate
CID 70438933
(4-decoxyphenyl) 4-[(2S)-hexan-2-yl]oxybenzoate
CID 40737002
[4-[(2R)-octan-2-yl]oxyphenyl] 4-[4-(11-chloro-11-oxoundecoxy)phenyl]benzoate
CID 100914032
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
[4-[4-(4-methylhexoxy)phenyl]phenyl] 4-[(2R)-octan-2-yl]oxybenzoate
CID 67858794
[4-[(Z)-undec-5-enoxy]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 67948233
[4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[6-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]hexoxy]benzoate
CID 101024286
[4-[4-(3-propanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137825
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136

Frequently Asked Questions

What is the IUPAC name of [4-(2-nitro-4-octan-2-yloxyphenyl)phenyl] 4-decoxybenzoate?
The IUPAC name of [4-(2-nitro-4-octan-2-yloxyphenyl)phenyl] 4-decoxybenzoate (CID 102533198) is [4-(2-nitro-4-octan-2-yloxyphenyl)phenyl] 4-decoxybenzoate.
What is the SMILES notation for [4-(2-nitro-4-octan-2-yloxyphenyl)phenyl] 4-decoxybenzoate?
The canonical SMILES for [4-(2-nitro-4-octan-2-yloxyphenyl)phenyl] 4-decoxybenzoate is CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC(C)CCCCCC)cc3[N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-(2-nitro-4-octan-2-yloxyphenyl)phenyl] 4-decoxybenzoate?
The InChIKey is NKOXAUWRCGELQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49NO6/c1-4-6-8-10-11-12-13-15-27-42-32-21-19-31(20-22-32)37(39)44-33-23-17-30(18-24-33)35-26-25-34(28-36(35)38(40)41)43-29(3)16-14-9-7-5-2/h17-26,28-29H,4-16,27H2,1-3H3.
What are the key properties of [4-(2-nitro-4-octan-2-yloxyphenyl)phenyl] 4-decoxybenzoate?
[4-(2-nitro-4-octan-2-yloxyphenyl)phenyl] 4-decoxybenzoate has a molecular weight of 603.80 g/mol, XLogP of 10.74, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-nitro-4-octan-2-yloxyphenyl)phenyl] 4-decoxybenzoate is sourced from PubChem (CID 102533198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).