bis(2-methylphenyl) nonoxy phosphate

C23H33O5P — CID 175883940

IUPACbis(2-methylphenyl) nonoxy phosphate
SMILESCCCCCCCCCOOP(=O)(Oc1ccccc1C)Oc1ccccc1C
InChIInChI=1S/C23H33O5P/c1-4-5-6-7-8-9-14-19-25-28-29(24,26-22-17-12-10-15-20(22)2)27-23-18-13-11-16-21(23)3/h10-13,15-18H,4-9,14,19H2,1-3H3
InChIKeyBTCYWYORRDZQBU-UHFFFAOYSA-N
MW420.49 g/mol
LogP7.57
Rot. Bonds14

About bis(2-methylphenyl) nonoxy phosphate

bis(2-methylphenyl) nonoxy phosphate (PubChem CID 175883940) has the molecular formula C23H33O5P and a molecular weight of 420.49 g/mol. Its IUPAC name is bis(2-methylphenyl) nonoxy phosphate.

Molecular Properties

Compound Namebis(2-methylphenyl) nonoxy phosphate
PubChem CID175883940
Molecular FormulaC23H33O5P
Molecular Weight420.49 g/mol
Exact Mass420.21
IUPAC Namebis(2-methylphenyl) nonoxy phosphate
SMILESCCCCCCCCCOOP(=O)(Oc1ccccc1C)Oc1ccccc1C
InChIInChI=1S/C23H33O5P/c1-4-5-6-7-8-9-14-19-25-28-29(24,26-22-17-12-10-15-20(22)2)27-23-18-13-11-16-21(23)3/h10-13,15-18H,4-9,14,19H2,1-3H3
InChIKeyBTCYWYORRDZQBU-UHFFFAOYSA-N
XLogP7.57
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.49
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

octanoic acid;tris(2-methylphenyl) phosphate
CID 174964578
1-[butyl(heptoxy)phosphoryl]oxy-2-methylbenzene
CID 6425176
1-methyl-2-pentadecoxybenzene
CID 154641785
CID 174515144
CID 174515144
ethane;1-methyl-2-pentoxybenzene
CID 143283195
1-[butyl(ethyl)phosphoryl]oxy-2-methylbenzene
CID 23081741
2-O-(2-methylphenyl) 1-O-octadecyl oxalate
CID 6422103
sodium;hydride;tris(2-methylphenyl) phosphate;dodecahydrate
CID 174892431
(2-nonylphenyl) bis(2-octylphenyl) phosphate
CID 71349653
1-O-decyl 4-O-(2-methylphenyl) butanedioate
CID 91702052
(2-butylphenyl) octyl phenyl phosphate
CID 70581057
(2-tetradecoxyphenyl) dihydrogen phosphate
CID 23178967

Frequently Asked Questions

What is the IUPAC name of bis(2-methylphenyl) nonoxy phosphate?
The IUPAC name of bis(2-methylphenyl) nonoxy phosphate (CID 175883940) is bis(2-methylphenyl) nonoxy phosphate.
What is the SMILES notation for bis(2-methylphenyl) nonoxy phosphate?
The canonical SMILES for bis(2-methylphenyl) nonoxy phosphate is CCCCCCCCCOOP(=O)(Oc1ccccc1C)Oc1ccccc1C.
What is the InChIKey of bis(2-methylphenyl) nonoxy phosphate?
The InChIKey is BTCYWYORRDZQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33O5P/c1-4-5-6-7-8-9-14-19-25-28-29(24,26-22-17-12-10-15-20(22)2)27-23-18-13-11-16-21(23)3/h10-13,15-18H,4-9,14,19H2,1-3H3.
What are the key properties of bis(2-methylphenyl) nonoxy phosphate?
bis(2-methylphenyl) nonoxy phosphate has a molecular weight of 420.49 g/mol, XLogP of 7.57, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylphenyl) nonoxy phosphate is sourced from PubChem (CID 175883940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).