[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate

C17H16F2N2O6 — CID 2473456

IUPAC[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)NC(=O)c2cccn2C)ccc1OC(F)F
InChIInChI=1S/C17H16F2N2O6/c1-21-7-3-4-11(21)15(23)20-14(22)9-26-16(24)10-5-6-12(27-17(18)19)13(8-10)25-2/h3-8,17H,9H2,1-2H3,(H,20,22,23)
InChIKeyQUEGLMRMPJJNCM-UHFFFAOYSA-N
MW382.32 g/mol
LogP1.75
Rot. Bonds7

About [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate

[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate (PubChem CID 2473456) has the molecular formula C17H16F2N2O6 and a molecular weight of 382.32 g/mol. Its IUPAC name is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate.

Molecular Properties

Compound Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
PubChem CID2473456
Molecular FormulaC17H16F2N2O6
Molecular Weight382.32 g/mol
Exact Mass382.10
IUPAC Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)NC(=O)c2cccn2C)ccc1OC(F)F
InChIInChI=1S/C17H16F2N2O6/c1-21-7-3-4-11(21)15(23)20-14(22)9-26-16(24)10-5-6-12(27-17(18)19)13(8-10)25-2/h3-8,17H,9H2,1-2H3,(H,20,22,23)
InChIKeyQUEGLMRMPJJNCM-UHFFFAOYSA-N
XLogP1.75
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3533442
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 2647311
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2642944
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3,4-dichlorobenzoate
CID 2642856
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7214460
[2-(2,6-difluoroanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 2607065
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7214372
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-iodobenzoate
CID 2642847
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7213773
[2-(2-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 2607046
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7210667
[2-(cyclopentylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 2607084

Frequently Asked Questions

What is the IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate?
The IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate (CID 2473456) is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate.
What is the SMILES notation for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate?
The canonical SMILES for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate is COc1cc(C(=O)OCC(=O)NC(=O)c2cccn2C)ccc1OC(F)F.
What is the InChIKey of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate?
The InChIKey is QUEGLMRMPJJNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O6/c1-21-7-3-4-11(21)15(23)20-14(22)9-26-16(24)10-5-6-12(27-17(18)19)13(8-10)25-2/h3-8,17H,9H2,1-2H3,(H,20,22,23).
What are the key properties of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate?
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate has a molecular weight of 382.32 g/mol, XLogP of 1.75, 7 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] 4-(difluoromethoxy)-3-methoxybenzoate is sourced from PubChem (CID 2473456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).