ditert-butyl [2-methyl-4-[6-[3-(phenylmethoxymethyl)cyclobutyl]oxynaphthalen-2-yl]-5H-1,3-oxazol-4-yl]methyl phosphate

C35H46NO7P — CID 67531082

IUPACditert-butyl [2-methyl-4-[6-[3-(phenylmethoxymethyl)cyclobutyl]oxynaphthalen-2-yl]-5H-1,3-oxazol-4-yl]methyl phosphate
SMILESCC1=NC(COP(=O)(OC(C)(C)C)OC(C)(C)C)(c2ccc3cc(OC4CC(COCc5ccccc5)C4)ccc3c2)CO1
InChIInChI=1S/C35H46NO7P/c1-25-36-35(23-39-25,24-40-44(37,42-33(2,3)4)43-34(5,6)7)30-15-13-29-20-31(16-14-28(29)19-30)41-32-17-27(18-32)22-38-21-26-11-9-8-10-12-26/h8-16,19-20,27,32H,17-18,21-24H2,1-7H3
InChIKeyZBKKTQWJPXBMFT-UHFFFAOYSA-N
MW623.73 g/mol
LogP8.61
Rot. Bonds12

About ditert-butyl [2-methyl-4-[6-[3-(phenylmethoxymethyl)cyclobutyl]oxynaphthalen-2-yl]-5H-1,3-oxazol-4-yl]methyl phosphate

ditert-butyl [2-methyl-4-[6-[3-(phenylmethoxymethyl)cyclobutyl]oxynaphthalen-2-yl]-5H-1,3-oxazol-4-yl]methyl phosphate (PubChem CID 67531082) has the molecular formula C35H46NO7P and a molecular weight of 623.73 g/mol. Its IUPAC name is ditert-butyl [2-methyl-4-[6-[3-(phenylmethoxymethyl)cyclobutyl]oxynaphthalen-2-yl]-5H-1,3-oxazol-4-yl]methyl phosphate.

Molecular Properties

Compound Nameditert-butyl [2-methyl-4-[6-[3-(phenylmethoxymethyl)cyclobutyl]oxynaphthalen-2-yl]-5H-1,3-oxazol-4-yl]methyl phosphate
PubChem CID67531082
Molecular FormulaC35H46NO7P
Molecular Weight623.73 g/mol
Exact Mass623.30
IUPAC Nameditert-butyl [2-methyl-4-[6-[3-(phenylmethoxymethyl)cyclobutyl]oxynaphthalen-2-yl]-5H-1,3-oxazol-4-yl]methyl phosphate
SMILESCC1=NC(COP(=O)(OC(C)(C)C)OC(C)(C)C)(c2ccc3cc(OC4CC(COCc5ccccc5)C4)ccc3c2)CO1
InChIInChI=1S/C35H46NO7P/c1-25-36-35(23-39-25,24-40-44(37,42-33(2,3)4)43-34(5,6)7)30-15-13-29-20-31(16-14-28(29)19-30)41-32-17-27(18-32)22-38-21-26-11-9-8-10-12-26/h8-16,19-20,27,32H,17-18,21-24H2,1-7H3
InChIKeyZBKKTQWJPXBMFT-UHFFFAOYSA-N
XLogP8.61
TPSA84.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.73
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-2-[6-[3-(phenylmethoxymethyl)cyclobutyl]oxynaphthalen-2-yl]propan-1-ol
CID 46196212
[4-[2-(4-acetylphenyl)ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate
CID 69288193
bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-phenylmethoxyacetate
CID 168835403
4-(phenylmethoxymethyl)cyclopentane-1,2-diol
CID 12717277
(3-propan-2-yloxycyclobutyl)methoxymethylbenzene
CID 160749410
2-[3-(phenylmethoxymethyl)cyclobutyl]oxyethanamine
CID 166118396
2-[3-(phenylmethoxymethyl)cyclobutyl]oxyacetic acid
CID 155437936
trans-(1R,2R)-4-(phenylmethoxymethyl)cyclopentane-1,2-diamine
CID 57481680
benzyl tert-butyl hydrogen phosphate
CID 140989025
methyl 2-[3-(phenylmethoxymethyl)cyclobutyl]acetate
CID 59252300
[4-(phenylmethoxymethyl)cyclohexyl]methoxymethylbenzene
CID 100982245
cis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 163289434

Frequently Asked Questions

What is the IUPAC name of ditert-butyl [2-methyl-4-[6-[3-(phenylmethoxymethyl)cyclobutyl]oxynaphthalen-2-yl]-5H-1,3-oxazol-4-yl]methyl phosphate?
The IUPAC name of ditert-butyl [2-methyl-4-[6-[3-(phenylmethoxymethyl)cyclobutyl]oxynaphthalen-2-yl]-5H-1,3-oxazol-4-yl]methyl phosphate (CID 67531082) is ditert-butyl [2-methyl-4-[6-[3-(phenylmethoxymethyl)cyclobutyl]oxynaphthalen-2-yl]-5H-1,3-oxazol-4-yl]methyl phosphate.
What is the SMILES notation for ditert-butyl [2-methyl-4-[6-[3-(phenylmethoxymethyl)cyclobutyl]oxynaphthalen-2-yl]-5H-1,3-oxazol-4-yl]methyl phosphate?
The canonical SMILES for ditert-butyl [2-methyl-4-[6-[3-(phenylmethoxymethyl)cyclobutyl]oxynaphthalen-2-yl]-5H-1,3-oxazol-4-yl]methyl phosphate is CC1=NC(COP(=O)(OC(C)(C)C)OC(C)(C)C)(c2ccc3cc(OC4CC(COCc5ccccc5)C4)ccc3c2)CO1.
What is the InChIKey of ditert-butyl [2-methyl-4-[6-[3-(phenylmethoxymethyl)cyclobutyl]oxynaphthalen-2-yl]-5H-1,3-oxazol-4-yl]methyl phosphate?
The InChIKey is ZBKKTQWJPXBMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46NO7P/c1-25-36-35(23-39-25,24-40-44(37,42-33(2,3)4)43-34(5,6)7)30-15-13-29-20-31(16-14-28(29)19-30)41-32-17-27(18-32)22-38-21-26-11-9-8-10-12-26/h8-16,19-20,27,32H,17-18,21-24H2,1-7H3.
What are the key properties of ditert-butyl [2-methyl-4-[6-[3-(phenylmethoxymethyl)cyclobutyl]oxynaphthalen-2-yl]-5H-1,3-oxazol-4-yl]methyl phosphate?
ditert-butyl [2-methyl-4-[6-[3-(phenylmethoxymethyl)cyclobutyl]oxynaphthalen-2-yl]-5H-1,3-oxazol-4-yl]methyl phosphate has a molecular weight of 623.73 g/mol, XLogP of 8.61, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl [2-methyl-4-[6-[3-(phenylmethoxymethyl)cyclobutyl]oxynaphthalen-2-yl]-5H-1,3-oxazol-4-yl]methyl phosphate is sourced from PubChem (CID 67531082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).