[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate

C19H18F2N2O6 — CID 3533442

IUPAC[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(C=CC(=O)OCC(=O)NC(=O)c2cccn2C)ccc1OC(F)F
InChIInChI=1S/C19H18F2N2O6/c1-23-9-3-4-13(23)18(26)22-16(24)11-28-17(25)8-6-12-5-7-14(29-19(20)21)15(10-12)27-2/h3-10,19H,11H2,1-2H3,(H,22,24,26)
InChIKeyGAFOPNGUHUYDPN-UHFFFAOYSA-N
MW408.36 g/mol
LogP2.15
Rot. Bonds8

About [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate

[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 3533442) has the molecular formula C19H18F2N2O6 and a molecular weight of 408.36 g/mol. Its IUPAC name is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
PubChem CID3533442
Molecular FormulaC19H18F2N2O6
Molecular Weight408.36 g/mol
Exact Mass408.11
IUPAC Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(C=CC(=O)OCC(=O)NC(=O)c2cccn2C)ccc1OC(F)F
InChIInChI=1S/C19H18F2N2O6/c1-23-9-3-4-13(23)18(26)22-16(24)11-28-17(25)8-6-12-5-7-14(29-19(20)21)15(10-12)27-2/h3-10,19H,11H2,1-2H3,(H,22,24,26)
InChIKeyGAFOPNGUHUYDPN-UHFFFAOYSA-N
XLogP2.15
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 2473456
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2601398
[2-(cyclohexanecarbonylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 55306530
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2125651
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 24687592
[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7199196
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2361621
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 41167470
(2-oxo-2-phenothiazin-10-ylethyl) 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3343063
ethyl 4-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyloxy]acetyl]piperazine-1-carboxylate
CID 4855736
(1,3-dioxoisoindol-2-yl)methyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 6250481
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2546132

Frequently Asked Questions

What is the IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate (CID 3533442) is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate is COc1cc(C=CC(=O)OCC(=O)NC(=O)c2cccn2C)ccc1OC(F)F.
What is the InChIKey of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is GAFOPNGUHUYDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O6/c1-23-9-3-4-13(23)18(26)22-16(24)11-28-17(25)8-6-12-5-7-14(29-19(20)21)15(10-12)27-2/h3-10,19H,11H2,1-2H3,(H,22,24,26).
What are the key properties of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 408.36 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 3533442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).