tert-butyl N-[1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hex-5-en-3-yl]carbamate

C25H29ClF3NO4S — CID 67286972

IUPACtert-butyl N-[1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hex-5-en-3-yl]carbamate
SMILESC=CCC(CO)(CCc1ccc(Sc2cc(C(F)(F)F)ccc2O)cc1Cl)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H29ClF3NO4S/c1-5-11-24(15-31,30-22(33)34-23(2,3)4)12-10-16-6-8-18(14-19(16)26)35-21-13-17(25(27,28)29)7-9-20(21)32/h5-9,13-14,31-32H,1,10-12,15H2,2-4H3,(H,30,33)
InChIKeyADFIFQCVERPCDX-UHFFFAOYSA-N
MW532.02 g/mol
LogP6.98
Rot. Bonds9

About tert-butyl N-[1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hex-5-en-3-yl]carbamate

tert-butyl N-[1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hex-5-en-3-yl]carbamate (PubChem CID 67286972) has the molecular formula C25H29ClF3NO4S and a molecular weight of 532.02 g/mol. Its IUPAC name is tert-butyl N-[1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hex-5-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hex-5-en-3-yl]carbamate
PubChem CID67286972
Molecular FormulaC25H29ClF3NO4S
Molecular Weight532.02 g/mol
Exact Mass531.15
IUPAC Nametert-butyl N-[1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hex-5-en-3-yl]carbamate
SMILESC=CCC(CO)(CCc1ccc(Sc2cc(C(F)(F)F)ccc2O)cc1Cl)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H29ClF3NO4S/c1-5-11-24(15-31,30-22(33)34-23(2,3)4)12-10-16-6-8-18(14-19(16)26)35-21-13-17(25(27,28)29)7-9-20(21)32/h5-9,13-14,31-32H,1,10-12,15H2,2-4H3,(H,30,33)
InChIKeyADFIFQCVERPCDX-UHFFFAOYSA-N
XLogP6.98
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.02
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hex-5-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hex-5-en-3-yl]carbamate (CID 67286972) is tert-butyl N-[1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hex-5-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hex-5-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hex-5-en-3-yl]carbamate is C=CCC(CO)(CCc1ccc(Sc2cc(C(F)(F)F)ccc2O)cc1Cl)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hex-5-en-3-yl]carbamate?
The InChIKey is ADFIFQCVERPCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF3NO4S/c1-5-11-24(15-31,30-22(33)34-23(2,3)4)12-10-16-6-8-18(14-19(16)26)35-21-13-17(25(27,28)29)7-9-20(21)32/h5-9,13-14,31-32H,1,10-12,15H2,2-4H3,(H,30,33).
What are the key properties of tert-butyl N-[1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hex-5-en-3-yl]carbamate?
tert-butyl N-[1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hex-5-en-3-yl]carbamate has a molecular weight of 532.02 g/mol, XLogP of 6.98, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hex-5-en-3-yl]carbamate is sourced from PubChem (CID 67286972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).