benzyl 2-bis(phenylmethoxy)phosphoryloxynaphthalene-1-carboxylate

C32H27O6P — CID 122423546

IUPACbenzyl 2-bis(phenylmethoxy)phosphoryloxynaphthalene-1-carboxylate
SMILESO=C(OCc1ccccc1)c1c(OP(=O)(OCc2ccccc2)OCc2ccccc2)ccc2ccccc12
InChIInChI=1S/C32H27O6P/c33-32(35-22-25-12-4-1-5-13-25)31-29-19-11-10-18-28(29)20-21-30(31)38-39(34,36-23-26-14-6-2-7-15-26)37-24-27-16-8-3-9-17-27/h1-21H,22-24H2
InChIKeyFRHSGMZMSQZZCU-UHFFFAOYSA-N
MW538.54 g/mol
LogP8.12
Rot. Bonds11

About benzyl 2-bis(phenylmethoxy)phosphoryloxynaphthalene-1-carboxylate

benzyl 2-bis(phenylmethoxy)phosphoryloxynaphthalene-1-carboxylate (PubChem CID 122423546) has the molecular formula C32H27O6P and a molecular weight of 538.54 g/mol. Its IUPAC name is benzyl 2-bis(phenylmethoxy)phosphoryloxynaphthalene-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-bis(phenylmethoxy)phosphoryloxynaphthalene-1-carboxylate
PubChem CID122423546
Molecular FormulaC32H27O6P
Molecular Weight538.54 g/mol
Exact Mass538.15
IUPAC Namebenzyl 2-bis(phenylmethoxy)phosphoryloxynaphthalene-1-carboxylate
SMILESO=C(OCc1ccccc1)c1c(OP(=O)(OCc2ccccc2)OCc2ccccc2)ccc2ccccc12
InChIInChI=1S/C32H27O6P/c33-32(35-22-25-12-4-1-5-13-25)31-29-19-11-10-18-28(29)20-21-30(31)38-39(34,36-23-26-14-6-2-7-15-26)37-24-27-16-8-3-9-17-27/h1-21H,22-24H2
InChIKeyFRHSGMZMSQZZCU-UHFFFAOYSA-N
XLogP8.12
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.54
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl benzoate
CID 2345
tribenzyl 2-aminopyrimidine-4,5,6-tricarboxylate
CID 167060658
dibenzyl [2-(phenylcarbamoyl)phenyl] phosphate
CID 121427861
benzyl 4-acetylbenzoate
CID 590101
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 4-bromobenzoate
CID 603177
[1-(2-diethoxyphosphoryloxynaphthalen-1-yl)naphthalen-2-yl] diethyl phosphate
CID 11432924
benzyl 4-bromo-2,3,5,6-tetrafluorobenzoate
CID 172646645
benzyl pyrene-1-carboxylate
CID 71374749
[4-bis(phenylmethoxy)phosphoryloxyphenyl] acetate
CID 163952948
tetrabenzyl 6-methylpyridine-2,3,4,5-tetracarboxylate
CID 126657451
[4-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]methyl 2,3-dihydropyrrole-1-carboxylate
CID 139543439

Frequently Asked Questions

What is the IUPAC name of benzyl 2-bis(phenylmethoxy)phosphoryloxynaphthalene-1-carboxylate?
The IUPAC name of benzyl 2-bis(phenylmethoxy)phosphoryloxynaphthalene-1-carboxylate (CID 122423546) is benzyl 2-bis(phenylmethoxy)phosphoryloxynaphthalene-1-carboxylate.
What is the SMILES notation for benzyl 2-bis(phenylmethoxy)phosphoryloxynaphthalene-1-carboxylate?
The canonical SMILES for benzyl 2-bis(phenylmethoxy)phosphoryloxynaphthalene-1-carboxylate is O=C(OCc1ccccc1)c1c(OP(=O)(OCc2ccccc2)OCc2ccccc2)ccc2ccccc12.
What is the InChIKey of benzyl 2-bis(phenylmethoxy)phosphoryloxynaphthalene-1-carboxylate?
The InChIKey is FRHSGMZMSQZZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27O6P/c33-32(35-22-25-12-4-1-5-13-25)31-29-19-11-10-18-28(29)20-21-30(31)38-39(34,36-23-26-14-6-2-7-15-26)37-24-27-16-8-3-9-17-27/h1-21H,22-24H2.
What are the key properties of benzyl 2-bis(phenylmethoxy)phosphoryloxynaphthalene-1-carboxylate?
benzyl 2-bis(phenylmethoxy)phosphoryloxynaphthalene-1-carboxylate has a molecular weight of 538.54 g/mol, XLogP of 8.12, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-bis(phenylmethoxy)phosphoryloxynaphthalene-1-carboxylate is sourced from PubChem (CID 122423546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).