tert-butyl N-[3-(methoxymethoxymethyl)-1-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]pentan-3-yl]carbamate

C30H42F3NO5 — CID 66593920

IUPACtert-butyl N-[3-(methoxymethoxymethyl)-1-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]pentan-3-yl]carbamate
SMILESCCC(CCc1ccc(OCCCc2cccc(C)c2)c(C(F)(F)F)c1)(COCOC)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H42F3NO5/c1-7-29(20-37-21-36-6,34-27(35)39-28(3,4)5)16-15-24-13-14-26(25(19-24)30(31,32)33)38-17-9-12-23-11-8-10-22(2)18-23/h8,10-11,13-14,18-19H,7,9,12,15-17,20-21H2,1-6H3,(H,34,35)
InChIKeyBPOOLOCOYPKVTA-UHFFFAOYSA-N
MW553.66 g/mol
LogP7.25
Rot. Bonds14

About tert-butyl N-[3-(methoxymethoxymethyl)-1-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]pentan-3-yl]carbamate

tert-butyl N-[3-(methoxymethoxymethyl)-1-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]pentan-3-yl]carbamate (PubChem CID 66593920) has the molecular formula C30H42F3NO5 and a molecular weight of 553.66 g/mol. Its IUPAC name is tert-butyl N-[3-(methoxymethoxymethyl)-1-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]pentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(methoxymethoxymethyl)-1-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]pentan-3-yl]carbamate
PubChem CID66593920
Molecular FormulaC30H42F3NO5
Molecular Weight553.66 g/mol
Exact Mass553.30
IUPAC Nametert-butyl N-[3-(methoxymethoxymethyl)-1-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]pentan-3-yl]carbamate
SMILESCCC(CCc1ccc(OCCCc2cccc(C)c2)c(C(F)(F)F)c1)(COCOC)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H42F3NO5/c1-7-29(20-37-21-36-6,34-27(35)39-28(3,4)5)16-15-24-13-14-26(25(19-24)30(31,32)33)38-17-9-12-23-11-8-10-22(2)18-23/h8,10-11,13-14,18-19H,7,9,12,15-17,20-21H2,1-6H3,(H,34,35)
InChIKeyBPOOLOCOYPKVTA-UHFFFAOYSA-N
XLogP7.25
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.66
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(methoxymethoxymethyl)-1-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]pentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(methoxymethoxymethyl)-1-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]pentan-3-yl]carbamate (CID 66593920) is tert-butyl N-[3-(methoxymethoxymethyl)-1-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]pentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(methoxymethoxymethyl)-1-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]pentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(methoxymethoxymethyl)-1-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]pentan-3-yl]carbamate is CCC(CCc1ccc(OCCCc2cccc(C)c2)c(C(F)(F)F)c1)(COCOC)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(methoxymethoxymethyl)-1-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]pentan-3-yl]carbamate?
The InChIKey is BPOOLOCOYPKVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F3NO5/c1-7-29(20-37-21-36-6,34-27(35)39-28(3,4)5)16-15-24-13-14-26(25(19-24)30(31,32)33)38-17-9-12-23-11-8-10-22(2)18-23/h8,10-11,13-14,18-19H,7,9,12,15-17,20-21H2,1-6H3,(H,34,35).
What are the key properties of tert-butyl N-[3-(methoxymethoxymethyl)-1-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]pentan-3-yl]carbamate?
tert-butyl N-[3-(methoxymethoxymethyl)-1-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]pentan-3-yl]carbamate has a molecular weight of 553.66 g/mol, XLogP of 7.25, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(methoxymethoxymethyl)-1-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]pentan-3-yl]carbamate is sourced from PubChem (CID 66593920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).