methyl (Z)-3-(phenylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)but-2-enoate

C19H16F3NO4 — CID 164523255

IUPACmethyl (Z)-3-(phenylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)but-2-enoate
SMILESCOC(=O)/C=C(/Cc1cc(F)c(F)cc1F)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H16F3NO4/c1-26-18(24)9-14(7-13-8-16(21)17(22)10-15(13)20)23-19(25)27-11-12-5-3-2-4-6-12/h2-6,8-10H,7,11H2,1H3,(H,23,25)/b14-9-
InChIKeyNNGQJUZAJQYCHJ-ZROIWOOFSA-N
MW379.33 g/mol
LogP3.63
Rot. Bonds6

About methyl (Z)-3-(phenylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)but-2-enoate

methyl (Z)-3-(phenylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)but-2-enoate (PubChem CID 164523255) has the molecular formula C19H16F3NO4 and a molecular weight of 379.33 g/mol. Its IUPAC name is methyl (Z)-3-(phenylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(phenylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)but-2-enoate
PubChem CID164523255
Molecular FormulaC19H16F3NO4
Molecular Weight379.33 g/mol
Exact Mass379.10
IUPAC Namemethyl (Z)-3-(phenylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)but-2-enoate
SMILESCOC(=O)/C=C(/Cc1cc(F)c(F)cc1F)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H16F3NO4/c1-26-18(24)9-14(7-13-8-16(21)17(22)10-15(13)20)23-19(25)27-11-12-5-3-2-4-6-12/h2-6,8-10H,7,11H2,1H3,(H,23,25)/b14-9-
InChIKeyNNGQJUZAJQYCHJ-ZROIWOOFSA-N
XLogP3.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.33
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(phenylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)but-2-enoate?
The IUPAC name of methyl (Z)-3-(phenylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)but-2-enoate (CID 164523255) is methyl (Z)-3-(phenylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)but-2-enoate.
What is the SMILES notation for methyl (Z)-3-(phenylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)but-2-enoate?
The canonical SMILES for methyl (Z)-3-(phenylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)but-2-enoate is COC(=O)/C=C(/Cc1cc(F)c(F)cc1F)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (Z)-3-(phenylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)but-2-enoate?
The InChIKey is NNGQJUZAJQYCHJ-ZROIWOOFSA-N. The full InChI is InChI=1S/C19H16F3NO4/c1-26-18(24)9-14(7-13-8-16(21)17(22)10-15(13)20)23-19(25)27-11-12-5-3-2-4-6-12/h2-6,8-10H,7,11H2,1H3,(H,23,25)/b14-9-.
What are the key properties of methyl (Z)-3-(phenylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)but-2-enoate?
methyl (Z)-3-(phenylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)but-2-enoate has a molecular weight of 379.33 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(phenylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)but-2-enoate is sourced from PubChem (CID 164523255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).