[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate

C17H14ClFN2O5 — CID 7880756

IUPAC[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(F)c(Cl)c1)NC(=O)NCc1ccco1
InChIInChI=1S/C17H14ClFN2O5/c18-13-8-11(3-5-14(13)19)4-6-16(23)26-10-15(22)21-17(24)20-9-12-2-1-7-25-12/h1-8H,9-10H2,(H2,20,21,22,24)/b6-4+
InChIKeyJQFRKPBTJRTYOW-GQCTYLIASA-N
MW380.76 g/mol
LogP2.65
Rot. Bonds6

About [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate

[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate (PubChem CID 7880756) has the molecular formula C17H14ClFN2O5 and a molecular weight of 380.76 g/mol. Its IUPAC name is [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
PubChem CID7880756
Molecular FormulaC17H14ClFN2O5
Molecular Weight380.76 g/mol
Exact Mass380.06
IUPAC Name[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(F)c(Cl)c1)NC(=O)NCc1ccco1
InChIInChI=1S/C17H14ClFN2O5/c18-13-8-11(3-5-14(13)19)4-6-16(23)26-10-15(22)21-17(24)20-9-12-2-1-7-25-12/h1-8H,9-10H2,(H2,20,21,22,24)/b6-4+
InChIKeyJQFRKPBTJRTYOW-GQCTYLIASA-N
XLogP2.65
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.76
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7971766
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2556117
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 2500997
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880700
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate
CID 2552575
[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7199196
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2488908
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2554865
[2-(ethylcarbamoylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516314
[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 5146395
[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2380128
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-formylbenzoate
CID 2504373

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate (CID 7880756) is [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(F)c(Cl)c1)NC(=O)NCc1ccco1.
What is the InChIKey of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The InChIKey is JQFRKPBTJRTYOW-GQCTYLIASA-N. The full InChI is InChI=1S/C17H14ClFN2O5/c18-13-8-11(3-5-14(13)19)4-6-16(23)26-10-15(22)21-17(24)20-9-12-2-1-7-25-12/h1-8H,9-10H2,(H2,20,21,22,24)/b6-4+.
What are the key properties of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate has a molecular weight of 380.76 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7880756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).