[2-[4-[[4-(difluoromethoxy)benzoyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methoxybenzoate

C25H17F8NO5 — CID 2337822

IUPAC[2-[4-[[4-(difluoromethoxy)benzoyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OC(c1ccc(NC(=O)c2ccc(OC(F)F)cc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H17F8NO5/c1-37-19-5-3-2-4-18(19)21(36)39-23(24(28,29)30,25(31,32)33)15-8-10-16(11-9-15)34-20(35)14-6-12-17(13-7-14)38-22(26)27/h2-13,22H,1H3,(H,34,35)
InChIKeyOUAWLCCLYWFTCH-UHFFFAOYSA-N
MW563.40 g/mol
LogP6.73
Rot. Bonds8

About [2-[4-[[4-(difluoromethoxy)benzoyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methoxybenzoate

[2-[4-[[4-(difluoromethoxy)benzoyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methoxybenzoate (PubChem CID 2337822) has the molecular formula C25H17F8NO5 and a molecular weight of 563.40 g/mol. Its IUPAC name is [2-[4-[[4-(difluoromethoxy)benzoyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methoxybenzoate.

Molecular Properties

Compound Name[2-[4-[[4-(difluoromethoxy)benzoyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methoxybenzoate
PubChem CID2337822
Molecular FormulaC25H17F8NO5
Molecular Weight563.40 g/mol
Exact Mass563.10
IUPAC Name[2-[4-[[4-(difluoromethoxy)benzoyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OC(c1ccc(NC(=O)c2ccc(OC(F)F)cc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H17F8NO5/c1-37-19-5-3-2-4-18(19)21(36)39-23(24(28,29)30,25(31,32)33)15-8-10-16(11-9-15)34-20(35)14-6-12-17(13-7-14)38-22(26)27/h2-13,22H,1H3,(H,34,35)
InChIKeyOUAWLCCLYWFTCH-UHFFFAOYSA-N
XLogP6.73
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.40
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[4-(difluoromethoxy)benzoyl]amino]-3-methoxybenzoate
CID 91650571
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methoxybenzamide
CID 1188387
N-(4-acetamidophenyl)-4-(difluoromethoxy)benzamide
CID 2168312
N-(2-methoxyphenyl)-4-[[4-(trifluoromethoxy)benzoyl]amino]benzamide
CID 26522670
4-tert-butyl-N-[4-[[(2-methoxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 4980574
4-[[4-(difluoromethoxy)benzoyl]amino]benzamide
CID 842852
N-[4-(difluoromethoxy)phenyl]-2-iodobenzamide
CID 7941252
4-(carbamoylamino)-N-[4-(difluoromethoxy)phenyl]benzamide
CID 26027108
ethyl 4-[[4-(difluoromethoxy)benzoyl]amino]benzoate
CID 2677138
dimethyl 5-[[4-(difluoromethoxy)benzoyl]amino]benzene-1,3-dicarboxylate
CID 2682917
4-(difluoromethoxy)-N-naphthalen-2-ylbenzamide
CID 2666065
N-[4-(hydrazinecarbonyl)phenyl]-2-methoxybenzamide
CID 139030098

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[4-(difluoromethoxy)benzoyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methoxybenzoate?
The IUPAC name of [2-[4-[[4-(difluoromethoxy)benzoyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methoxybenzoate (CID 2337822) is [2-[4-[[4-(difluoromethoxy)benzoyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methoxybenzoate.
What is the SMILES notation for [2-[4-[[4-(difluoromethoxy)benzoyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methoxybenzoate?
The canonical SMILES for [2-[4-[[4-(difluoromethoxy)benzoyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methoxybenzoate is COc1ccccc1C(=O)OC(c1ccc(NC(=O)c2ccc(OC(F)F)cc2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-[4-[[4-(difluoromethoxy)benzoyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methoxybenzoate?
The InChIKey is OUAWLCCLYWFTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F8NO5/c1-37-19-5-3-2-4-18(19)21(36)39-23(24(28,29)30,25(31,32)33)15-8-10-16(11-9-15)34-20(35)14-6-12-17(13-7-14)38-22(26)27/h2-13,22H,1H3,(H,34,35).
What are the key properties of [2-[4-[[4-(difluoromethoxy)benzoyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methoxybenzoate?
[2-[4-[[4-(difluoromethoxy)benzoyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methoxybenzoate has a molecular weight of 563.40 g/mol, XLogP of 6.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[4-(difluoromethoxy)benzoyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methoxybenzoate is sourced from PubChem (CID 2337822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).