ethyl 4-[3-[2-oxo-1-phenyl-2-[[2,2,2-trichloro-1-[(4-fluoro-3-nitrophenyl)carbamothioylamino]ethyl]amino]ethyl]phenoxy]butanoate

C29H28Cl3FN4O6S — CID 6605267

IUPACethyl 4-[3-[2-oxo-1-phenyl-2-[[2,2,2-trichloro-1-[(4-fluoro-3-nitrophenyl)carbamothioylamino]ethyl]amino]ethyl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1cccc(C(C(=O)NC(NC(=S)Nc2ccc(F)c([N+](=O)[O-])c2)C(Cl)(Cl)Cl)c2ccccc2)c1
InChIInChI=1S/C29H28Cl3FN4O6S/c1-2-42-24(38)12-7-15-43-21-11-6-10-19(16-21)25(18-8-4-3-5-9-18)26(39)35-27(29(30,31)32)36-28(44)34-20-13-14-22(33)23(17-20)37(40)41/h3-6,8-11,13-14,16-17,25,27H,2,7,12,15H2,1H3,(H,35,39)(H2,34,36,44)
InChIKeyXLTNHRMEEWEGOC-UHFFFAOYSA-N
MW685.99 g/mol
LogP6.39
Rot. Bonds13

About ethyl 4-[3-[2-oxo-1-phenyl-2-[[2,2,2-trichloro-1-[(4-fluoro-3-nitrophenyl)carbamothioylamino]ethyl]amino]ethyl]phenoxy]butanoate

ethyl 4-[3-[2-oxo-1-phenyl-2-[[2,2,2-trichloro-1-[(4-fluoro-3-nitrophenyl)carbamothioylamino]ethyl]amino]ethyl]phenoxy]butanoate (PubChem CID 6605267) has the molecular formula C29H28Cl3FN4O6S and a molecular weight of 685.99 g/mol. Its IUPAC name is ethyl 4-[3-[2-oxo-1-phenyl-2-[[2,2,2-trichloro-1-[(4-fluoro-3-nitrophenyl)carbamothioylamino]ethyl]amino]ethyl]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-[2-oxo-1-phenyl-2-[[2,2,2-trichloro-1-[(4-fluoro-3-nitrophenyl)carbamothioylamino]ethyl]amino]ethyl]phenoxy]butanoate
PubChem CID6605267
Molecular FormulaC29H28Cl3FN4O6S
Molecular Weight685.99 g/mol
Exact Mass684.08
IUPAC Nameethyl 4-[3-[2-oxo-1-phenyl-2-[[2,2,2-trichloro-1-[(4-fluoro-3-nitrophenyl)carbamothioylamino]ethyl]amino]ethyl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1cccc(C(C(=O)NC(NC(=S)Nc2ccc(F)c([N+](=O)[O-])c2)C(Cl)(Cl)Cl)c2ccccc2)c1
InChIInChI=1S/C29H28Cl3FN4O6S/c1-2-42-24(38)12-7-15-43-21-11-6-10-19(16-21)25(18-8-4-3-5-9-18)26(39)35-27(29(30,31)32)36-28(44)34-20-13-14-22(33)23(17-20)37(40)41/h3-6,8-11,13-14,16-17,25,27H,2,7,12,15H2,1H3,(H,35,39)(H2,34,36,44)
InChIKeyXLTNHRMEEWEGOC-UHFFFAOYSA-N
XLogP6.39
TPSA131.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.99
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-N-[2,2,2-trichloro-1-[(4-fluoro-3-nitrophenyl)carbamothioylamino]ethyl]acetamide
CID 90094149
2,2-diphenyl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]acetamide
CID 2830341
N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-2-phenoxyacetamide
CID 3954462
2-(3-chlorophenoxy)-N-(4-fluoro-3-nitrophenyl)acetamide
CID 26696782
2,2-diphenyl-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]acetamide
CID 2830339
3,5-diethoxy-N-(4-fluoro-3-nitrophenyl)benzamide
CID 875669
N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide
CID 1339102
2-methyl-N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]propanamide
CID 7024840
2-nitro-N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]benzamide
CID 1380050
ethyl N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]carbamate
CID 5258722
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]-[(1S)-3-methyl-1-phenylbutyl]azanium
CID 8645949
2,2-diphenyl-N-[2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]acetamide
CID 3562838

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[2-oxo-1-phenyl-2-[[2,2,2-trichloro-1-[(4-fluoro-3-nitrophenyl)carbamothioylamino]ethyl]amino]ethyl]phenoxy]butanoate?
The IUPAC name of ethyl 4-[3-[2-oxo-1-phenyl-2-[[2,2,2-trichloro-1-[(4-fluoro-3-nitrophenyl)carbamothioylamino]ethyl]amino]ethyl]phenoxy]butanoate (CID 6605267) is ethyl 4-[3-[2-oxo-1-phenyl-2-[[2,2,2-trichloro-1-[(4-fluoro-3-nitrophenyl)carbamothioylamino]ethyl]amino]ethyl]phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[3-[2-oxo-1-phenyl-2-[[2,2,2-trichloro-1-[(4-fluoro-3-nitrophenyl)carbamothioylamino]ethyl]amino]ethyl]phenoxy]butanoate?
The canonical SMILES for ethyl 4-[3-[2-oxo-1-phenyl-2-[[2,2,2-trichloro-1-[(4-fluoro-3-nitrophenyl)carbamothioylamino]ethyl]amino]ethyl]phenoxy]butanoate is CCOC(=O)CCCOc1cccc(C(C(=O)NC(NC(=S)Nc2ccc(F)c([N+](=O)[O-])c2)C(Cl)(Cl)Cl)c2ccccc2)c1.
What is the InChIKey of ethyl 4-[3-[2-oxo-1-phenyl-2-[[2,2,2-trichloro-1-[(4-fluoro-3-nitrophenyl)carbamothioylamino]ethyl]amino]ethyl]phenoxy]butanoate?
The InChIKey is XLTNHRMEEWEGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl3FN4O6S/c1-2-42-24(38)12-7-15-43-21-11-6-10-19(16-21)25(18-8-4-3-5-9-18)26(39)35-27(29(30,31)32)36-28(44)34-20-13-14-22(33)23(17-20)37(40)41/h3-6,8-11,13-14,16-17,25,27H,2,7,12,15H2,1H3,(H,35,39)(H2,34,36,44).
What are the key properties of ethyl 4-[3-[2-oxo-1-phenyl-2-[[2,2,2-trichloro-1-[(4-fluoro-3-nitrophenyl)carbamothioylamino]ethyl]amino]ethyl]phenoxy]butanoate?
ethyl 4-[3-[2-oxo-1-phenyl-2-[[2,2,2-trichloro-1-[(4-fluoro-3-nitrophenyl)carbamothioylamino]ethyl]amino]ethyl]phenoxy]butanoate has a molecular weight of 685.99 g/mol, XLogP of 6.39, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[2-oxo-1-phenyl-2-[[2,2,2-trichloro-1-[(4-fluoro-3-nitrophenyl)carbamothioylamino]ethyl]amino]ethyl]phenoxy]butanoate is sourced from PubChem (CID 6605267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).