tert-butyl N-[4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluorophenoxy]cyclohexyl]carbamate

C28H36ClFN2O7 — CID 59204998

IUPACtert-butyl N-[4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluorophenoxy]cyclohexyl]carbamate
SMILESCOCCOCOc1ccc(Cl)cc1C(=O)Nc1ccc(OC2CCC(NC(=O)OC(C)(C)C)CC2)c(F)c1
InChIInChI=1S/C28H36ClFN2O7/c1-28(2,3)39-27(34)32-19-6-9-21(10-7-19)38-25-12-8-20(16-23(25)30)31-26(33)22-15-18(29)5-11-24(22)37-17-36-14-13-35-4/h5,8,11-12,15-16,19,21H,6-7,9-10,13-14,17H2,1-4H3,(H,31,33)(H,32,34)
InChIKeyBRSOKSHHLRMLBN-UHFFFAOYSA-N
MW567.05 g/mol
LogP5.95
Rot. Bonds11

About tert-butyl N-[4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluorophenoxy]cyclohexyl]carbamate

tert-butyl N-[4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluorophenoxy]cyclohexyl]carbamate (PubChem CID 59204998) has the molecular formula C28H36ClFN2O7 and a molecular weight of 567.05 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluorophenoxy]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluorophenoxy]cyclohexyl]carbamate
PubChem CID59204998
Molecular FormulaC28H36ClFN2O7
Molecular Weight567.05 g/mol
Exact Mass566.22
IUPAC Nametert-butyl N-[4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluorophenoxy]cyclohexyl]carbamate
SMILESCOCCOCOc1ccc(Cl)cc1C(=O)Nc1ccc(OC2CCC(NC(=O)OC(C)(C)C)CC2)c(F)c1
InChIInChI=1S/C28H36ClFN2O7/c1-28(2,3)39-27(34)32-19-6-9-21(10-7-19)38-25-12-8-20(16-23(25)30)31-26(33)22-15-18(29)5-11-24(22)37-17-36-14-13-35-4/h5,8,11-12,15-16,19,21H,6-7,9-10,13-14,17H2,1-4H3,(H,31,33)(H,32,34)
InChIKeyBRSOKSHHLRMLBN-UHFFFAOYSA-N
XLogP5.95
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.05
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluorophenoxy]cyclohexyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]carbamate
CID 59204925
ethyl 4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluoroanilino]piperidine-1-carboxylate
CID 59205009
tert-butyl 4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluorophenyl]-2-ethylpiperazine-1-carboxylate
CID 59205025
5-chloro-N-[3-fluoro-4-(3-oxopiperazin-1-yl)phenyl]-2-(2-methoxyethoxymethoxy)benzamide
CID 59205015
methyl 5-chloro-2-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxybenzoate
CID 90273062
tert-butyl N-[3-(5-chloro-2-methoxyanilino)cyclopentyl]carbamate
CID 103719625
tert-butyl N-[(1R,3R)-3-(2-bromo-5-chloro-3-fluorophenoxy)cyclopentyl]carbamate
CID 170071286
5-chloro-N-(3,4-difluorophenyl)-2-methoxybenzamide
CID 842280
[4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-cyclohexylcarbamate
CID 155556041
tert-butyl N-[4-[2-(2-trimethylsilylethoxymethoxy)anilino]cyclohexyl]carbamate
CID 164539784
2-amino-N-(4-cyclobutyloxy-3-fluorophenyl)-2-methylpentanamide
CID 119811156
tert-butyl N-(3-fluoro-4-methoxyphenyl)carbamate
CID 65143046

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluorophenoxy]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluorophenoxy]cyclohexyl]carbamate (CID 59204998) is tert-butyl N-[4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluorophenoxy]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluorophenoxy]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluorophenoxy]cyclohexyl]carbamate is COCCOCOc1ccc(Cl)cc1C(=O)Nc1ccc(OC2CCC(NC(=O)OC(C)(C)C)CC2)c(F)c1.
What is the InChIKey of tert-butyl N-[4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluorophenoxy]cyclohexyl]carbamate?
The InChIKey is BRSOKSHHLRMLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClFN2O7/c1-28(2,3)39-27(34)32-19-6-9-21(10-7-19)38-25-12-8-20(16-23(25)30)31-26(33)22-15-18(29)5-11-24(22)37-17-36-14-13-35-4/h5,8,11-12,15-16,19,21H,6-7,9-10,13-14,17H2,1-4H3,(H,31,33)(H,32,34).
What are the key properties of tert-butyl N-[4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluorophenoxy]cyclohexyl]carbamate?
tert-butyl N-[4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluorophenoxy]cyclohexyl]carbamate has a molecular weight of 567.05 g/mol, XLogP of 5.95, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[[5-chloro-2-(2-methoxyethoxymethoxy)benzoyl]amino]-2-fluorophenoxy]cyclohexyl]carbamate is sourced from PubChem (CID 59204998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).