1-chloro-2-dipentylphosphoryloxybenzene;dipentylphosphoryloxybenzene;1-dipentylphosphoryloxy-4-nitrobenzene

C48H79ClNO8P3 — CID 160910813

IUPAC1-chloro-2-dipentylphosphoryloxybenzene;dipentylphosphoryloxybenzene;1-dipentylphosphoryloxy-4-nitrobenzene
SMILESCCCCCP(=O)(CCCCC)Oc1ccc([N+](=O)[O-])cc1.CCCCCP(=O)(CCCCC)Oc1ccccc1.CCCCCP(=O)(CCCCC)Oc1ccccc1Cl
InChIInChI=1S/C16H26ClO2P.C16H26NO4P.C16H27O2P/c1-3-5-9-13-20(18,14-10-6-4-2)19-16-12-8-7-11-15(16)17;1-3-5-7-13-22(20,14-8-6-4-2)21-16-11-9-15(10-12-16)17(18)19;1-3-5-10-14-19(17,15-11-6-4-2)18-16-12-8-7-9-13-16/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3;9-12H,3-8,13-14H2,1-2H3;7-9,12-13H,3-6,10-11,14-15H2,1-2H3
InChIKeySQTFEESSWLXHKD-UHFFFAOYSA-N
MW926.53 g/mol
LogP17.73
Rot. Bonds31

About 1-chloro-2-dipentylphosphoryloxybenzene;dipentylphosphoryloxybenzene;1-dipentylphosphoryloxy-4-nitrobenzene

1-chloro-2-dipentylphosphoryloxybenzene;dipentylphosphoryloxybenzene;1-dipentylphosphoryloxy-4-nitrobenzene (PubChem CID 160910813) has the molecular formula C48H79ClNO8P3 and a molecular weight of 926.53 g/mol. Its IUPAC name is 1-chloro-2-dipentylphosphoryloxybenzene;dipentylphosphoryloxybenzene;1-dipentylphosphoryloxy-4-nitrobenzene.

Molecular Properties

Compound Name1-chloro-2-dipentylphosphoryloxybenzene;dipentylphosphoryloxybenzene;1-dipentylphosphoryloxy-4-nitrobenzene
PubChem CID160910813
Molecular FormulaC48H79ClNO8P3
Molecular Weight926.53 g/mol
Exact Mass925.47
IUPAC Name1-chloro-2-dipentylphosphoryloxybenzene;dipentylphosphoryloxybenzene;1-dipentylphosphoryloxy-4-nitrobenzene
SMILESCCCCCP(=O)(CCCCC)Oc1ccc([N+](=O)[O-])cc1.CCCCCP(=O)(CCCCC)Oc1ccccc1.CCCCCP(=O)(CCCCC)Oc1ccccc1Cl
InChIInChI=1S/C16H26ClO2P.C16H26NO4P.C16H27O2P/c1-3-5-9-13-20(18,14-10-6-4-2)19-16-12-8-7-11-15(16)17;1-3-5-7-13-22(20,14-8-6-4-2)21-16-11-9-15(10-12-16)17(18)19;1-3-5-10-14-19(17,15-11-6-4-2)18-16-12-8-7-9-13-16/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3;9-12H,3-8,13-14H2,1-2H3;7-9,12-13H,3-6,10-11,14-15H2,1-2H3
InChIKeySQTFEESSWLXHKD-UHFFFAOYSA-N
XLogP17.73
TPSA122.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.53
LogP ≤ 517.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-dipentylphosphoryloxybenzene;dipentylphosphoryloxybenzene;1-dipentylphosphoryloxy-4-nitrobenzene?
The IUPAC name of 1-chloro-2-dipentylphosphoryloxybenzene;dipentylphosphoryloxybenzene;1-dipentylphosphoryloxy-4-nitrobenzene (CID 160910813) is 1-chloro-2-dipentylphosphoryloxybenzene;dipentylphosphoryloxybenzene;1-dipentylphosphoryloxy-4-nitrobenzene.
What is the SMILES notation for 1-chloro-2-dipentylphosphoryloxybenzene;dipentylphosphoryloxybenzene;1-dipentylphosphoryloxy-4-nitrobenzene?
The canonical SMILES for 1-chloro-2-dipentylphosphoryloxybenzene;dipentylphosphoryloxybenzene;1-dipentylphosphoryloxy-4-nitrobenzene is CCCCCP(=O)(CCCCC)Oc1ccc([N+](=O)[O-])cc1.CCCCCP(=O)(CCCCC)Oc1ccccc1.CCCCCP(=O)(CCCCC)Oc1ccccc1Cl.
What is the InChIKey of 1-chloro-2-dipentylphosphoryloxybenzene;dipentylphosphoryloxybenzene;1-dipentylphosphoryloxy-4-nitrobenzene?
The InChIKey is SQTFEESSWLXHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClO2P.C16H26NO4P.C16H27O2P/c1-3-5-9-13-20(18,14-10-6-4-2)19-16-12-8-7-11-15(16)17;1-3-5-7-13-22(20,14-8-6-4-2)21-16-11-9-15(10-12-16)17(18)19;1-3-5-10-14-19(17,15-11-6-4-2)18-16-12-8-7-9-13-16/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3;9-12H,3-8,13-14H2,1-2H3;7-9,12-13H,3-6,10-11,14-15H2,1-2H3.
What are the key properties of 1-chloro-2-dipentylphosphoryloxybenzene;dipentylphosphoryloxybenzene;1-dipentylphosphoryloxy-4-nitrobenzene?
1-chloro-2-dipentylphosphoryloxybenzene;dipentylphosphoryloxybenzene;1-dipentylphosphoryloxy-4-nitrobenzene has a molecular weight of 926.53 g/mol, XLogP of 17.73, 31 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-dipentylphosphoryloxybenzene;dipentylphosphoryloxybenzene;1-dipentylphosphoryloxy-4-nitrobenzene is sourced from PubChem (CID 160910813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).