ethyl 2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate

C19H16Cl2F3NO4 — CID 69404164

IUPACethyl 2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCOC(=O)C(NC(=O)OCc1ccccc1)(c1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIInChI=1S/C19H16Cl2F3NO4/c1-2-28-16(26)18(19(22,23)24,13-8-14(20)10-15(21)9-13)25-17(27)29-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H,25,27)
InChIKeySXMPPDHZKGKFMQ-UHFFFAOYSA-N
MW450.24 g/mol
LogP5.24
Rot. Bonds6

About ethyl 2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate

ethyl 2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 69404164) has the molecular formula C19H16Cl2F3NO4 and a molecular weight of 450.24 g/mol. Its IUPAC name is ethyl 2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID69404164
Molecular FormulaC19H16Cl2F3NO4
Molecular Weight450.24 g/mol
Exact Mass449.04
IUPAC Nameethyl 2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCOC(=O)C(NC(=O)OCc1ccccc1)(c1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIInChI=1S/C19H16Cl2F3NO4/c1-2-28-16(26)18(19(22,23)24,13-8-14(20)10-15(21)9-13)25-17(27)29-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H,25,27)
InChIKeySXMPPDHZKGKFMQ-UHFFFAOYSA-N
XLogP5.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.24
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 2802435
CID 2802435
CID 2802434
CID 2802434
CID 21722837
CID 21722837
CID 88708450
CID 88708450
CID 89496794
CID 89496794
CID 145757851
CID 145757851
CID 156300750
CID 156300750
CID 167455658
CID 167455658
CID 1937980
CID 1937980
CID 1937981
CID 1937981
CID 1938123
CID 1938123
CID 1938124
CID 1938124

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of ethyl 2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate (CID 69404164) is ethyl 2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for ethyl 2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for ethyl 2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate is CCOC(=O)C(NC(=O)OCc1ccccc1)(c1cc(Cl)cc(Cl)c1)C(F)(F)F.
What is the InChIKey of ethyl 2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is SXMPPDHZKGKFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F3NO4/c1-2-28-16(26)18(19(22,23)24,13-8-14(20)10-15(21)9-13)25-17(27)29-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H,25,27).
What are the key properties of ethyl 2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate?
ethyl 2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 450.24 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 69404164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).