methyl (2S)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoate

C19H16Cl2FNO3 — CID 166636071

IUPACmethyl (2S)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H16Cl2FNO3/c1-26-19(25)17(11-13-2-6-14(22)7-3-13)23-18(24)9-5-12-4-8-15(20)16(21)10-12/h2-10,17H,11H2,1H3,(H,23,24)/b9-5+/t17-/m0/s1
InChIKeyGNRRLACDIBMRGO-MPNRVQBSSA-N
MW396.25 g/mol
LogP4.05
Rot. Bonds6

About methyl (2S)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoate

methyl (2S)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoate (PubChem CID 166636071) has the molecular formula C19H16Cl2FNO3 and a molecular weight of 396.25 g/mol. Its IUPAC name is methyl (2S)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoate
PubChem CID166636071
Molecular FormulaC19H16Cl2FNO3
Molecular Weight396.25 g/mol
Exact Mass395.05
IUPAC Namemethyl (2S)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H16Cl2FNO3/c1-26-19(25)17(11-13-2-6-14(22)7-3-13)23-18(24)9-5-12-4-8-15(20)16(21)10-12/h2-10,17H,11H2,1H3,(H,23,24)/b9-5+/t17-/m0/s1
InChIKeyGNRRLACDIBMRGO-MPNRVQBSSA-N
XLogP4.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.25
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoate (CID 166636071) is methyl (2S)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoate is COC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl (2S)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoate?
The InChIKey is GNRRLACDIBMRGO-MPNRVQBSSA-N. The full InChI is InChI=1S/C19H16Cl2FNO3/c1-26-19(25)17(11-13-2-6-14(22)7-3-13)23-18(24)9-5-12-4-8-15(20)16(21)10-12/h2-10,17H,11H2,1H3,(H,23,24)/b9-5+/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoate?
methyl (2S)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoate has a molecular weight of 396.25 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 166636071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).