tris(2,3-diethyl-4-methoxyphenyl) phosphate

C33H45O7P — CID 177312827

IUPACtris(2,3-diethyl-4-methoxyphenyl) phosphate
SMILESCCc1c(OC)ccc(OP(=O)(Oc2ccc(OC)c(CC)c2CC)Oc2ccc(OC)c(CC)c2CC)c1CC
InChIInChI=1S/C33H45O7P/c1-10-22-25(13-4)31(19-16-28(22)35-7)38-41(34,39-32-20-17-29(36-8)23(11-2)26(32)14-5)40-33-21-18-30(37-9)24(12-3)27(33)15-6/h16-21H,10-15H2,1-9H3
InChIKeyPDQOEMCKAANIRW-UHFFFAOYSA-N
MW584.69 g/mol
LogP8.73
Rot. Bonds15

About tris(2,3-diethyl-4-methoxyphenyl) phosphate

tris(2,3-diethyl-4-methoxyphenyl) phosphate (PubChem CID 177312827) has the molecular formula C33H45O7P and a molecular weight of 584.69 g/mol. Its IUPAC name is tris(2,3-diethyl-4-methoxyphenyl) phosphate.

Molecular Properties

Compound Nametris(2,3-diethyl-4-methoxyphenyl) phosphate
PubChem CID177312827
Molecular FormulaC33H45O7P
Molecular Weight584.69 g/mol
Exact Mass584.29
IUPAC Nametris(2,3-diethyl-4-methoxyphenyl) phosphate
SMILESCCc1c(OC)ccc(OP(=O)(Oc2ccc(OC)c(CC)c2CC)Oc2ccc(OC)c(CC)c2CC)c1CC
InChIInChI=1S/C33H45O7P/c1-10-22-25(13-4)31(19-16-28(22)35-7)38-41(34,39-32-20-17-29(36-8)23(11-2)26(32)14-5)40-33-21-18-30(37-9)24(12-3)27(33)15-6/h16-21H,10-15H2,1-9H3
InChIKeyPDQOEMCKAANIRW-UHFFFAOYSA-N
XLogP8.73
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.69
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1,4-Dimethoxynaphthalene
CID 82337
Tris(2,3-dimethylphenyl) phosphate
CID 248899
Phosphorous acid, dinonylphenyl bis(nonylphenyl) ester
CID 3034833
[3,5-Dimethyl-4-(4''-hydroxy-3''-phenylbenzyl)phenoxy]methylphosphonicAcid
CID 25149504
Vk-0214
CID 15942270
Phosphoric acid, dimethylphenyl diphenyl ester
CID 179445
6-(4-Methoxyphenyl)benzo[d][1,3,2]benzodioxaphosphepine 6-oxide
CID 137635808
Tris(di-nonylphenyl)phosphit
CID 22022740
Bis(2,3-dinonylphenyl) 2-nonylphenyl phosphite
CID 53677059
[3-(Naphthalen-1-yloxy)-propyl]-phosphonic acid dibutyl ester
CID 44276481
Naphthalen-1-yloxymethylphosphonic acid
CID 44361262
1,4-Dimethoxy-2-(2-phenylethyl)benzene
CID 85738665

Frequently Asked Questions

What is the IUPAC name of tris(2,3-diethyl-4-methoxyphenyl) phosphate?
The IUPAC name of tris(2,3-diethyl-4-methoxyphenyl) phosphate (CID 177312827) is tris(2,3-diethyl-4-methoxyphenyl) phosphate.
What is the SMILES notation for tris(2,3-diethyl-4-methoxyphenyl) phosphate?
The canonical SMILES for tris(2,3-diethyl-4-methoxyphenyl) phosphate is CCc1c(OC)ccc(OP(=O)(Oc2ccc(OC)c(CC)c2CC)Oc2ccc(OC)c(CC)c2CC)c1CC.
What is the InChIKey of tris(2,3-diethyl-4-methoxyphenyl) phosphate?
The InChIKey is PDQOEMCKAANIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45O7P/c1-10-22-25(13-4)31(19-16-28(22)35-7)38-41(34,39-32-20-17-29(36-8)23(11-2)26(32)14-5)40-33-21-18-30(37-9)24(12-3)27(33)15-6/h16-21H,10-15H2,1-9H3.
What are the key properties of tris(2,3-diethyl-4-methoxyphenyl) phosphate?
tris(2,3-diethyl-4-methoxyphenyl) phosphate has a molecular weight of 584.69 g/mol, XLogP of 8.73, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,3-diethyl-4-methoxyphenyl) phosphate is sourced from PubChem (CID 177312827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).