tert-butyl N-[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-4-(methoxymethoxy)hexyl]carbamate

C27H44F3NO5 — CID 67417816

IUPACtert-butyl N-[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-4-(methoxymethoxy)hexyl]carbamate
SMILESCCCCCCCOc1ccc(C(CC)(CCCNC(=O)OC(C)(C)C)OCOC)cc1C(F)(F)F
InChIInChI=1S/C27H44F3NO5/c1-7-9-10-11-12-18-34-23-15-14-21(19-22(23)27(28,29)30)26(8-2,35-20-33-6)16-13-17-31-24(32)36-25(3,4)5/h14-15,19H,7-13,16-18,20H2,1-6H3,(H,31,32)
InChIKeyNJHWLUSPYZCJKS-UHFFFAOYSA-N
MW519.65 g/mol
LogP7.59
Rot. Bonds16

About tert-butyl N-[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-4-(methoxymethoxy)hexyl]carbamate

tert-butyl N-[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-4-(methoxymethoxy)hexyl]carbamate (PubChem CID 67417816) has the molecular formula C27H44F3NO5 and a molecular weight of 519.65 g/mol. Its IUPAC name is tert-butyl N-[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-4-(methoxymethoxy)hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-4-(methoxymethoxy)hexyl]carbamate
PubChem CID67417816
Molecular FormulaC27H44F3NO5
Molecular Weight519.65 g/mol
Exact Mass519.32
IUPAC Nametert-butyl N-[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-4-(methoxymethoxy)hexyl]carbamate
SMILESCCCCCCCOc1ccc(C(CC)(CCCNC(=O)OC(C)(C)C)OCOC)cc1C(F)(F)F
InChIInChI=1S/C27H44F3NO5/c1-7-9-10-11-12-18-34-23-15-14-21(19-22(23)27(28,29)30)26(8-2,35-20-33-6)16-13-17-31-24(32)36-25(3,4)5/h14-15,19H,7-13,16-18,20H2,1-6H3,(H,31,32)
InChIKeyNJHWLUSPYZCJKS-UHFFFAOYSA-N
XLogP7.59
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 57.59
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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Related Compounds

2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-4-octoxybenzoic acid
CID 121440206
deuterio 4-octoxy-3-(trifluoromethyl)benzoate
CID 87208359
1-[4-octoxy-3-(trifluoromethyl)phenyl]ethanone
CID 59384446
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640
methyl 3-[4-heptoxy-3-(trifluoromethyl)phenyl]propanoate
CID 143869085
[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-1-hydroxy-2-methylbutan-2-yl]carbamic acid
CID 152764439
tert-butyl N-nonylcarbamate;ethane
CID 168941348
tert-butyl N-[3-[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-5-[(3,4,5-tridodecoxyphenyl)methylcarbamoyl]phenoxy]propyl]carbamate
CID 87215589
tert-butyl N-[5-[4-carbamoyl-5-hexoxy-2-[2-(methylamino)ethylcarbamoyl]phenoxy]pentyl]carbamate
CID 122425730
tert-butyl N-[3-(methoxymethoxymethyl)-1-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]pentan-3-yl]carbamate
CID 66593920
4-(chloromethyl)-1-octoxy-2-(trifluoromethyl)benzene
CID 63534406
tert-butyl N-[4-(hexylamino)butyl]carbamate;2,2,2-trifluoroacetaldehyde
CID 160758432

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-4-(methoxymethoxy)hexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-4-(methoxymethoxy)hexyl]carbamate (CID 67417816) is tert-butyl N-[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-4-(methoxymethoxy)hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-4-(methoxymethoxy)hexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-4-(methoxymethoxy)hexyl]carbamate is CCCCCCCOc1ccc(C(CC)(CCCNC(=O)OC(C)(C)C)OCOC)cc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-4-(methoxymethoxy)hexyl]carbamate?
The InChIKey is NJHWLUSPYZCJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44F3NO5/c1-7-9-10-11-12-18-34-23-15-14-21(19-22(23)27(28,29)30)26(8-2,35-20-33-6)16-13-17-31-24(32)36-25(3,4)5/h14-15,19H,7-13,16-18,20H2,1-6H3,(H,31,32).
What are the key properties of tert-butyl N-[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-4-(methoxymethoxy)hexyl]carbamate?
tert-butyl N-[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-4-(methoxymethoxy)hexyl]carbamate has a molecular weight of 519.65 g/mol, XLogP of 7.59, 16 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-heptoxy-3-(trifluoromethyl)phenyl]-4-(methoxymethoxy)hexyl]carbamate is sourced from PubChem (CID 67417816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).