ethyl 4-acetyloxy-4-[5-chloro-2-(tritylamino)phenyl]-5,5,5-trifluoropent-2-ynoate

C34H27ClF3NO4 — CID 10941045

IUPACethyl 4-acetyloxy-4-[5-chloro-2-(tritylamino)phenyl]-5,5,5-trifluoropent-2-ynoate
SMILESCCOC(=O)C#CC(OC(C)=O)(c1cc(Cl)ccc1NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C34H27ClF3NO4/c1-3-42-31(41)21-22-32(34(36,37)38,43-24(2)40)29-23-28(35)19-20-30(29)39-33(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-20,23,39H,3H2,1-2H3
InChIKeyAPENYOQFUYUABY-UHFFFAOYSA-N
MW606.04 g/mol
LogP7.63
Rot. Bonds8

About ethyl 4-acetyloxy-4-[5-chloro-2-(tritylamino)phenyl]-5,5,5-trifluoropent-2-ynoate

ethyl 4-acetyloxy-4-[5-chloro-2-(tritylamino)phenyl]-5,5,5-trifluoropent-2-ynoate (PubChem CID 10941045) has the molecular formula C34H27ClF3NO4 and a molecular weight of 606.04 g/mol. Its IUPAC name is ethyl 4-acetyloxy-4-[5-chloro-2-(tritylamino)phenyl]-5,5,5-trifluoropent-2-ynoate.

Molecular Properties

Compound Nameethyl 4-acetyloxy-4-[5-chloro-2-(tritylamino)phenyl]-5,5,5-trifluoropent-2-ynoate
PubChem CID10941045
Molecular FormulaC34H27ClF3NO4
Molecular Weight606.04 g/mol
Exact Mass605.16
IUPAC Nameethyl 4-acetyloxy-4-[5-chloro-2-(tritylamino)phenyl]-5,5,5-trifluoropent-2-ynoate
SMILESCCOC(=O)C#CC(OC(C)=O)(c1cc(Cl)ccc1NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C34H27ClF3NO4/c1-3-42-31(41)21-22-32(34(36,37)38,43-24(2)40)29-23-28(35)19-20-30(29)39-33(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-20,23,39H,3H2,1-2H3
InChIKeyAPENYOQFUYUABY-UHFFFAOYSA-N
XLogP7.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.04
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate
CID 579419
ethyl 2-anilino-2-(3-chlorophenyl)propanoate
CID 60992307
(1-cyano-2,2,2-trifluoro-1-phenylethyl) ethyl carbonate
CID 121000603
ethyl 2-(butanoylamino)-2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoropropanoate
CID 537859
2-[5-chloro-2-(2-phenylpropan-2-ylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
CID 15449197
ethyl 4-[4-chloro-2-(trifluoromethyl)anilino]-4-oxobutanoate
CID 60660652
ethyl 3-phenylsulfanylprop-2-ynoate
CID 12741378
ethyl 2-[4-chloro-2-(trifluoromethyl)phenyl]acetate
CID 53419399
ethyl 3-[2-(trifluoromethyl)phenyl]prop-2-ynoate
CID 53434762
ethyl 5-ethoxycarbonyloxy-5,5-diphenylpent-2-ynoate
CID 15533454
2-(4-chlorophenyl)butan-2-yl acetate
CID 177419168
ethyl 3-(2-bromo-5-chlorophenyl)prop-2-ynoate
CID 67099338

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyloxy-4-[5-chloro-2-(tritylamino)phenyl]-5,5,5-trifluoropent-2-ynoate?
The IUPAC name of ethyl 4-acetyloxy-4-[5-chloro-2-(tritylamino)phenyl]-5,5,5-trifluoropent-2-ynoate (CID 10941045) is ethyl 4-acetyloxy-4-[5-chloro-2-(tritylamino)phenyl]-5,5,5-trifluoropent-2-ynoate.
What is the SMILES notation for ethyl 4-acetyloxy-4-[5-chloro-2-(tritylamino)phenyl]-5,5,5-trifluoropent-2-ynoate?
The canonical SMILES for ethyl 4-acetyloxy-4-[5-chloro-2-(tritylamino)phenyl]-5,5,5-trifluoropent-2-ynoate is CCOC(=O)C#CC(OC(C)=O)(c1cc(Cl)ccc1NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 4-acetyloxy-4-[5-chloro-2-(tritylamino)phenyl]-5,5,5-trifluoropent-2-ynoate?
The InChIKey is APENYOQFUYUABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27ClF3NO4/c1-3-42-31(41)21-22-32(34(36,37)38,43-24(2)40)29-23-28(35)19-20-30(29)39-33(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-20,23,39H,3H2,1-2H3.
What are the key properties of ethyl 4-acetyloxy-4-[5-chloro-2-(tritylamino)phenyl]-5,5,5-trifluoropent-2-ynoate?
ethyl 4-acetyloxy-4-[5-chloro-2-(tritylamino)phenyl]-5,5,5-trifluoropent-2-ynoate has a molecular weight of 606.04 g/mol, XLogP of 7.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyloxy-4-[5-chloro-2-(tritylamino)phenyl]-5,5,5-trifluoropent-2-ynoate is sourced from PubChem (CID 10941045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).