[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate

C17H14ClFN2O4 — CID 7736387

IUPAC[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
SMILESCn1cccc1C(=O)NC(=O)COC(=O)/C=C/c1c(F)cccc1Cl
InChIInChI=1S/C17H14ClFN2O4/c1-21-9-3-6-14(21)17(24)20-15(22)10-25-16(23)8-7-11-12(18)4-2-5-13(11)19/h2-9H,10H2,1H3,(H,20,22,24)/b8-7+
InChIKeyYKJBUFBBWOOSRJ-BQYQJAHWSA-N
MW364.76 g/mol
LogP2.33
Rot. Bonds5

About [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate

[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate (PubChem CID 7736387) has the molecular formula C17H14ClFN2O4 and a molecular weight of 364.76 g/mol. Its IUPAC name is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
PubChem CID7736387
Molecular FormulaC17H14ClFN2O4
Molecular Weight364.76 g/mol
Exact Mass364.06
IUPAC Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
SMILESCn1cccc1C(=O)NC(=O)COC(=O)/C=C/c1c(F)cccc1Cl
InChIInChI=1S/C17H14ClFN2O4/c1-21-9-3-6-14(21)17(24)20-15(22)10-25-16(23)8-7-11-12(18)4-2-5-13(11)19/h2-9H,10H2,1H3,(H,20,22,24)/b8-7+
InChIKeyYKJBUFBBWOOSRJ-BQYQJAHWSA-N
XLogP2.33
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.76
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,5-dichloroanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 5061427
ethyl 3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 67314943
[2-(2-ethoxyanilino)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7709550
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3533442
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736333
[2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 27775721
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736477
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 16617544
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3,4-dichlorobenzoate
CID 2642856
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 43029907
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736386
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736484

Frequently Asked Questions

What is the IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate (CID 7736387) is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate is Cn1cccc1C(=O)NC(=O)COC(=O)/C=C/c1c(F)cccc1Cl.
What is the InChIKey of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
The InChIKey is YKJBUFBBWOOSRJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H14ClFN2O4/c1-21-9-3-6-14(21)17(24)20-15(22)10-25-16(23)8-7-11-12(18)4-2-5-13(11)19/h2-9H,10H2,1H3,(H,20,22,24)/b8-7+.
What are the key properties of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate has a molecular weight of 364.76 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7736387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).