tert-butyl 4-[[[di(propan-2-yl)amino]-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxy]phosphanyl]oxymethyl]benzoate

C30H44NO6P — CID 10256873

IUPACtert-butyl 4-[[[di(propan-2-yl)amino]-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxy]phosphanyl]oxymethyl]benzoate
SMILESCC(C)N(C(C)C)P(OCc1ccc(C(=O)OC(C)(C)C)cc1)OCc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H44NO6P/c1-21(2)31(22(3)4)38(34-19-23-11-15-25(16-12-23)27(32)36-29(5,6)7)35-20-24-13-17-26(18-14-24)28(33)37-30(8,9)10/h11-18,21-22H,19-20H2,1-10H3
InChIKeyJQUZVRXQUUMYKT-UHFFFAOYSA-N
MW545.66 g/mol
LogP7.68
Rot. Bonds11

About tert-butyl 4-[[[di(propan-2-yl)amino]-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxy]phosphanyl]oxymethyl]benzoate

tert-butyl 4-[[[di(propan-2-yl)amino]-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxy]phosphanyl]oxymethyl]benzoate (PubChem CID 10256873) has the molecular formula C30H44NO6P and a molecular weight of 545.66 g/mol. Its IUPAC name is tert-butyl 4-[[[di(propan-2-yl)amino]-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxy]phosphanyl]oxymethyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[[di(propan-2-yl)amino]-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxy]phosphanyl]oxymethyl]benzoate
PubChem CID10256873
Molecular FormulaC30H44NO6P
Molecular Weight545.66 g/mol
Exact Mass545.29
IUPAC Nametert-butyl 4-[[[di(propan-2-yl)amino]-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxy]phosphanyl]oxymethyl]benzoate
SMILESCC(C)N(C(C)C)P(OCc1ccc(C(=O)OC(C)(C)C)cc1)OCc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H44NO6P/c1-21(2)31(22(3)4)38(34-19-23-11-15-25(16-12-23)27(32)36-29(5,6)7)35-20-24-13-17-26(18-14-24)28(33)37-30(8,9)10/h11-18,21-22H,19-20H2,1-10H3
InChIKeyJQUZVRXQUUMYKT-UHFFFAOYSA-N
XLogP7.68
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.66
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[[di(propan-2-yl)amino]-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxy]phosphanyl]oxymethyl]benzoate with MolForge

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Related Compounds

tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]benzoate
CID 12018888
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 4-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]benzoate
CID 167311092
tert-butyl 4-[4-(2-aminopropyl)phenyl]benzoate;ethane
CID 143794489
N-[bis[[4-[(E)-2-dimethoxyphosphorylethenyl]phenyl]methoxy]phosphanyl]-N-propan-2-ylpropan-2-amine
CID 155355266
tert-butyl 4-(1-bromoethyl)benzoate
CID 67484052
tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 101184146
tert-butyl 4-[(2S)-2-amino-3,3-dihydroxypropyl]benzoate
CID 134407020
tert-butyl 4-[2-[methoxy(methyl)amino]-2-oxoethyl]benzoate
CID 59331582
tert-butyl 4-(dimethylcarbamoyl)benzoate
CID 138647687

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[di(propan-2-yl)amino]-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxy]phosphanyl]oxymethyl]benzoate?
The IUPAC name of tert-butyl 4-[[[di(propan-2-yl)amino]-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxy]phosphanyl]oxymethyl]benzoate (CID 10256873) is tert-butyl 4-[[[di(propan-2-yl)amino]-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxy]phosphanyl]oxymethyl]benzoate.
What is the SMILES notation for tert-butyl 4-[[[di(propan-2-yl)amino]-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxy]phosphanyl]oxymethyl]benzoate?
The canonical SMILES for tert-butyl 4-[[[di(propan-2-yl)amino]-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxy]phosphanyl]oxymethyl]benzoate is CC(C)N(C(C)C)P(OCc1ccc(C(=O)OC(C)(C)C)cc1)OCc1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[[[di(propan-2-yl)amino]-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxy]phosphanyl]oxymethyl]benzoate?
The InChIKey is JQUZVRXQUUMYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44NO6P/c1-21(2)31(22(3)4)38(34-19-23-11-15-25(16-12-23)27(32)36-29(5,6)7)35-20-24-13-17-26(18-14-24)28(33)37-30(8,9)10/h11-18,21-22H,19-20H2,1-10H3.
What are the key properties of tert-butyl 4-[[[di(propan-2-yl)amino]-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxy]phosphanyl]oxymethyl]benzoate?
tert-butyl 4-[[[di(propan-2-yl)amino]-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxy]phosphanyl]oxymethyl]benzoate has a molecular weight of 545.66 g/mol, XLogP of 7.68, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[di(propan-2-yl)amino]-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxy]phosphanyl]oxymethyl]benzoate is sourced from PubChem (CID 10256873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).