tert-butyl N-[4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate

C28H36Cl2F3NO5 — CID 59407830

IUPACtert-butyl N-[4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate
SMILESCOCOCC(C)(CCc1ccc(OCCCc2ccc(Cl)c(Cl)c2)c(C(F)(F)F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H36Cl2F3NO5/c1-26(2,3)39-25(35)34-27(4,17-37-18-36-5)13-12-20-9-11-24(21(15-20)28(31,32)33)38-14-6-7-19-8-10-22(29)23(30)16-19/h8-11,15-16H,6-7,12-14,17-18H2,1-5H3,(H,34,35)
InChIKeyTXKHWWOKWQASPV-UHFFFAOYSA-N
MW594.50 g/mol
LogP7.86
Rot. Bonds13

About tert-butyl N-[4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate

tert-butyl N-[4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate (PubChem CID 59407830) has the molecular formula C28H36Cl2F3NO5 and a molecular weight of 594.50 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate
PubChem CID59407830
Molecular FormulaC28H36Cl2F3NO5
Molecular Weight594.50 g/mol
Exact Mass593.19
IUPAC Nametert-butyl N-[4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate
SMILESCOCOCC(C)(CCc1ccc(OCCCc2ccc(Cl)c(Cl)c2)c(C(F)(F)F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H36Cl2F3NO5/c1-26(2,3)39-25(35)34-27(4,17-37-18-36-5)13-12-20-9-11-24(21(15-20)28(31,32)33)38-14-6-7-19-8-10-22(29)23(30)16-19/h8-11,15-16H,6-7,12-14,17-18H2,1-5H3,(H,34,35)
InChIKeyTXKHWWOKWQASPV-UHFFFAOYSA-N
XLogP7.86
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.50
LogP ≤ 57.86
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-[4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate (CID 59407830) is tert-butyl N-[4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate is COCOCC(C)(CCc1ccc(OCCCc2ccc(Cl)c(Cl)c2)c(C(F)(F)F)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate?
The InChIKey is TXKHWWOKWQASPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36Cl2F3NO5/c1-26(2,3)39-25(35)34-27(4,17-37-18-36-5)13-12-20-9-11-24(21(15-20)28(31,32)33)38-14-6-7-19-8-10-22(29)23(30)16-19/h8-11,15-16H,6-7,12-14,17-18H2,1-5H3,(H,34,35).
What are the key properties of tert-butyl N-[4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate?
tert-butyl N-[4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate has a molecular weight of 594.50 g/mol, XLogP of 7.86, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate is sourced from PubChem (CID 59407830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).