[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate

C21H21F2NO5 — CID 8641677

IUPAC[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
SMILESCOc1cc(CNC(=O)COC(=O)C2(c3ccccc3)CC2)ccc1OC(F)F
InChIInChI=1S/C21H21F2NO5/c1-27-17-11-14(7-8-16(17)29-20(22)23)12-24-18(25)13-28-19(26)21(9-10-21)15-5-3-2-4-6-15/h2-8,11,20H,9-10,12-13H2,1H3,(H,24,25)
InChIKeyZHYWISKOTBTYKF-UHFFFAOYSA-N
MW405.40 g/mol
LogP3.19
Rot. Bonds9

About [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate

[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate (PubChem CID 8641677) has the molecular formula C21H21F2NO5 and a molecular weight of 405.40 g/mol. Its IUPAC name is [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
PubChem CID8641677
Molecular FormulaC21H21F2NO5
Molecular Weight405.40 g/mol
Exact Mass405.14
IUPAC Name[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
SMILESCOc1cc(CNC(=O)COC(=O)C2(c3ccccc3)CC2)ccc1OC(F)F
InChIInChI=1S/C21H21F2NO5/c1-27-17-11-14(7-8-16(17)29-20(22)23)12-24-18(25)13-28-19(26)21(9-10-21)15-5-3-2-4-6-15/h2-8,11,20H,9-10,12-13H2,1H3,(H,24,25)
InChIKeyZHYWISKOTBTYKF-UHFFFAOYSA-N
XLogP3.19
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 7455330
[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 9288266
[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] adamantane-2-carboxylate
CID 9339490
N-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]benzamide
CID 40716159
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8588308
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 7455322
2-(2-cyanophenoxy)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide
CID 9261449
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(4-ethylphenoxy)acetamide
CID 9261479
N-benzyl-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]acetamide
CID 8969520
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 27894841
2-(4-bromophenyl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide
CID 9261428
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2,2-diphenylacetate
CID 2520755

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate?
The IUPAC name of [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate (CID 8641677) is [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate?
The canonical SMILES for [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate is COc1cc(CNC(=O)COC(=O)C2(c3ccccc3)CC2)ccc1OC(F)F.
What is the InChIKey of [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate?
The InChIKey is ZHYWISKOTBTYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO5/c1-27-17-11-14(7-8-16(17)29-20(22)23)12-24-18(25)13-28-19(26)21(9-10-21)15-5-3-2-4-6-15/h2-8,11,20H,9-10,12-13H2,1H3,(H,24,25).
What are the key properties of [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate?
[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate has a molecular weight of 405.40 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 8641677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).