tert-butyl N-[2-[4-[[4-(2-carbamoyloxyethoxy)-3-(4-fluorophenyl)benzoyl]amino]-2-(4-fluorophenyl)phenoxy]ethyl]carbamate

C35H35F2N3O7 — CID 122623244

IUPACtert-butyl N-[2-[4-[[4-(2-carbamoyloxyethoxy)-3-(4-fluorophenyl)benzoyl]amino]-2-(4-fluorophenyl)phenoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc(NC(=O)c2ccc(OCCOC(N)=O)c(-c3ccc(F)cc3)c2)cc1-c1ccc(F)cc1
InChIInChI=1S/C35H35F2N3O7/c1-35(2,3)47-34(43)39-16-17-44-31-15-13-27(21-29(31)23-6-11-26(37)12-7-23)40-32(41)24-8-14-30(45-18-19-46-33(38)42)28(20-24)22-4-9-25(36)10-5-22/h4-15,20-21H,16-19H2,1-3H3,(H2,38,42)(H,39,43)(H,40,41)
InChIKeyFQWICOOWBVKSEL-UHFFFAOYSA-N
MW647.68 g/mol
LogP6.93
Rot. Bonds12

About tert-butyl N-[2-[4-[[4-(2-carbamoyloxyethoxy)-3-(4-fluorophenyl)benzoyl]amino]-2-(4-fluorophenyl)phenoxy]ethyl]carbamate

tert-butyl N-[2-[4-[[4-(2-carbamoyloxyethoxy)-3-(4-fluorophenyl)benzoyl]amino]-2-(4-fluorophenyl)phenoxy]ethyl]carbamate (PubChem CID 122623244) has the molecular formula C35H35F2N3O7 and a molecular weight of 647.68 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[4-(2-carbamoyloxyethoxy)-3-(4-fluorophenyl)benzoyl]amino]-2-(4-fluorophenyl)phenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[[4-(2-carbamoyloxyethoxy)-3-(4-fluorophenyl)benzoyl]amino]-2-(4-fluorophenyl)phenoxy]ethyl]carbamate
PubChem CID122623244
Molecular FormulaC35H35F2N3O7
Molecular Weight647.68 g/mol
Exact Mass647.24
IUPAC Nametert-butyl N-[2-[4-[[4-(2-carbamoyloxyethoxy)-3-(4-fluorophenyl)benzoyl]amino]-2-(4-fluorophenyl)phenoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc(NC(=O)c2ccc(OCCOC(N)=O)c(-c3ccc(F)cc3)c2)cc1-c1ccc(F)cc1
InChIInChI=1S/C35H35F2N3O7/c1-35(2,3)47-34(43)39-16-17-44-31-15-13-27(21-29(31)23-6-11-26(37)12-7-23)40-32(41)24-8-14-30(45-18-19-46-33(38)42)28(20-24)22-4-9-25(36)10-5-22/h4-15,20-21H,16-19H2,1-3H3,(H2,38,42)(H,39,43)(H,40,41)
InChIKeyFQWICOOWBVKSEL-UHFFFAOYSA-N
XLogP6.93
TPSA138.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.68
LogP ≤ 56.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[4-[[4-(2-carbamoyloxyethoxy)-3-(4-fluorophenyl)benzoyl]amino]-2-(4-fluorophenyl)phenoxy]ethyl]carbamate with MolForge

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Related Compounds

2-[4-[[4-(2-azaniumylethoxy)-3-(4-fluorophenyl)benzoyl]amino]-2-(4-fluorophenyl)phenoxy]ethylazanium dichloride
CID 160740730
3-(3,4-difluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid
CID 122623429
tert-butyl N-[2-(4-fluoro-2-formylphenoxy)ethyl]carbamate
CID 118265568
4-(2-aminoethoxy)-3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)phenyl]benzamide;hydrochloride
CID 155527922
4-(2-aminoethoxy)-N-[3-(4-chloro-2-fluorophenyl)phenyl]-3-(4-fluorophenyl)benzamide;hydrochloride
CID 155525382
tert-butyl N-[2-[4-[(4-fluorobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108916896
3-(4-fluorophenyl)-4-propoxybenzoic acid
CID 134391719
tert-butyl N-[2-(2-fluorophenoxy)ethyl]carbamate
CID 54333211
tert-butyl N-[3-(2-amino-5-fluorophenoxy)propyl]carbamate
CID 177233914
3-(3,4-difluorophenyl)-4-(2-hydroxyethoxy)-N-[4-(2-hydroxyethoxy)-3-(4-methylphenyl)phenyl]benzamide;3-(3,4-difluorophenyl)-N-[3-(4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;3-(4-fluorophenyl)-N-[3-(4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide
CID 161001458
benzyl N-[3-(4-fluorophenyl)-4-propoxyphenyl]carbamate
CID 134391717
N-[4-(2-aminoethoxy)-3-(1H-pyrazol-5-yl)phenyl]-3-fluoro-4-(trifluoromethyl)benzamide
CID 71159323

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[4-(2-carbamoyloxyethoxy)-3-(4-fluorophenyl)benzoyl]amino]-2-(4-fluorophenyl)phenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[[4-(2-carbamoyloxyethoxy)-3-(4-fluorophenyl)benzoyl]amino]-2-(4-fluorophenyl)phenoxy]ethyl]carbamate (CID 122623244) is tert-butyl N-[2-[4-[[4-(2-carbamoyloxyethoxy)-3-(4-fluorophenyl)benzoyl]amino]-2-(4-fluorophenyl)phenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[[4-(2-carbamoyloxyethoxy)-3-(4-fluorophenyl)benzoyl]amino]-2-(4-fluorophenyl)phenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[[4-(2-carbamoyloxyethoxy)-3-(4-fluorophenyl)benzoyl]amino]-2-(4-fluorophenyl)phenoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOc1ccc(NC(=O)c2ccc(OCCOC(N)=O)c(-c3ccc(F)cc3)c2)cc1-c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[[4-(2-carbamoyloxyethoxy)-3-(4-fluorophenyl)benzoyl]amino]-2-(4-fluorophenyl)phenoxy]ethyl]carbamate?
The InChIKey is FQWICOOWBVKSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F2N3O7/c1-35(2,3)47-34(43)39-16-17-44-31-15-13-27(21-29(31)23-6-11-26(37)12-7-23)40-32(41)24-8-14-30(45-18-19-46-33(38)42)28(20-24)22-4-9-25(36)10-5-22/h4-15,20-21H,16-19H2,1-3H3,(H2,38,42)(H,39,43)(H,40,41).
What are the key properties of tert-butyl N-[2-[4-[[4-(2-carbamoyloxyethoxy)-3-(4-fluorophenyl)benzoyl]amino]-2-(4-fluorophenyl)phenoxy]ethyl]carbamate?
tert-butyl N-[2-[4-[[4-(2-carbamoyloxyethoxy)-3-(4-fluorophenyl)benzoyl]amino]-2-(4-fluorophenyl)phenoxy]ethyl]carbamate has a molecular weight of 647.68 g/mol, XLogP of 6.93, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[[4-(2-carbamoyloxyethoxy)-3-(4-fluorophenyl)benzoyl]amino]-2-(4-fluorophenyl)phenoxy]ethyl]carbamate is sourced from PubChem (CID 122623244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).