[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate

C19H17F2N3O9 — CID 41407382

IUPAC[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
SMILESCOc1ccc(NC(=O)NC(=O)COC(=O)c2cc(OC)c(OC(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H17F2N3O9/c1-30-11-5-3-10(4-6-11)22-19(27)23-16(25)9-32-17(26)12-7-14(31-2)15(33-18(20)21)8-13(12)24(28)29/h3-8,18H,9H2,1-2H3,(H2,22,23,25,27)
InChIKeyAMFMYNUNAQMIJK-UHFFFAOYSA-N
MW469.35 g/mol
LogP2.72
Rot. Bonds9

About [2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate

[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate (PubChem CID 41407382) has the molecular formula C19H17F2N3O9 and a molecular weight of 469.35 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
PubChem CID41407382
Molecular FormulaC19H17F2N3O9
Molecular Weight469.35 g/mol
Exact Mass469.09
IUPAC Name[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
SMILESCOc1ccc(NC(=O)NC(=O)COC(=O)c2cc(OC)c(OC(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H17F2N3O9/c1-30-11-5-3-10(4-6-11)22-19(27)23-16(25)9-32-17(26)12-7-14(31-2)15(33-18(20)21)8-13(12)24(28)29/h3-8,18H,9H2,1-2H3,(H2,22,23,25,27)
InChIKeyAMFMYNUNAQMIJK-UHFFFAOYSA-N
XLogP2.72
TPSA155.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.35
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407102
[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46675924
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676097
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676058
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407219
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407103
4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 42158088
[2-(3-methoxyanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2488752
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615459
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615354
[2-(3,5-dimethylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615434
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 35484004

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate?
The IUPAC name of [2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate (CID 41407382) is [2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate.
What is the SMILES notation for [2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate?
The canonical SMILES for [2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate is COc1ccc(NC(=O)NC(=O)COC(=O)c2cc(OC)c(OC(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate?
The InChIKey is AMFMYNUNAQMIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O9/c1-30-11-5-3-10(4-6-11)22-19(27)23-16(25)9-32-17(26)12-7-14(31-2)15(33-18(20)21)8-13(12)24(28)29/h3-8,18H,9H2,1-2H3,(H2,22,23,25,27).
What are the key properties of [2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate?
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate has a molecular weight of 469.35 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate is sourced from PubChem (CID 41407382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).