3-(2,2-difluoroethenyl)-4-(difluoromethoxy)benzoic acid;methyl benzoate

C18H14F4O5 — CID 170319050

IUPAC3-(2,2-difluoroethenyl)-4-(difluoromethoxy)benzoic acid;methyl benzoate
SMILESCOC(=O)c1ccccc1.O=C(O)c1ccc(OC(F)F)c(C=C(F)F)c1
InChIInChI=1S/C10H6F4O3.C8H8O2/c11-8(12)4-6-3-5(9(15)16)1-2-7(6)17-10(13)14;1-10-8(9)7-5-3-2-4-6-7/h1-4,10H,(H,15,16);2-6H,1H3
InChIKeyJZWHHNNOJLGMTH-UHFFFAOYSA-N
MW386.30 g/mol
LogP4.70
Rot. Bonds5

About 3-(2,2-difluoroethenyl)-4-(difluoromethoxy)benzoic acid;methyl benzoate

3-(2,2-difluoroethenyl)-4-(difluoromethoxy)benzoic acid;methyl benzoate (PubChem CID 170319050) has the molecular formula C18H14F4O5 and a molecular weight of 386.30 g/mol. Its IUPAC name is 3-(2,2-difluoroethenyl)-4-(difluoromethoxy)benzoic acid;methyl benzoate.

Molecular Properties

Compound Name3-(2,2-difluoroethenyl)-4-(difluoromethoxy)benzoic acid;methyl benzoate
PubChem CID170319050
Molecular FormulaC18H14F4O5
Molecular Weight386.30 g/mol
Exact Mass386.08
IUPAC Name3-(2,2-difluoroethenyl)-4-(difluoromethoxy)benzoic acid;methyl benzoate
SMILESCOC(=O)c1ccccc1.O=C(O)c1ccc(OC(F)F)c(C=C(F)F)c1
InChIInChI=1S/C10H6F4O3.C8H8O2/c11-8(12)4-6-3-5(9(15)16)1-2-7(6)17-10(13)14;1-10-8(9)7-5-3-2-4-6-7/h1-4,10H,(H,15,16);2-6H,1H3
InChIKeyJZWHHNNOJLGMTH-UHFFFAOYSA-N
XLogP4.70
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.30
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(difluoromethoxy)-3-formylbenzoic acid
CID 126827729
sodium;3-formyl-4-propan-2-yloxybenzoic acid;methyl 3-formyl-4-propan-2-yloxybenzoate;hydroxide
CID 159706911
dimethyl 4-(difluoromethoxy)benzene-1,3-dicarboxylate
CID 173255270
3-[(Z)-2-(5-aminopyrazin-2-yl)-2-fluoroethenyl]-4-(difluoromethoxy)benzoic acid
CID 169260952
3-(cyclopentylidenemethyl)-4-(difluoromethoxy)benzoic acid
CID 54209824
methyl 4-(difluoromethoxy)-3-(trifluoromethoxy)benzoate
CID 170997887
4-(difluoromethoxy)-3-hydroxybenzoic acid
CID 59224129
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
methyl 4-amino-3-(difluoromethoxy)benzoate
CID 43380209
4-(difluoromethoxy)-3-methoxy-N-phenylbenzamide
CID 2171846
3-[(4-methoxycarbonylbenzoyl)amino]benzoic acid
CID 45425987

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethenyl)-4-(difluoromethoxy)benzoic acid;methyl benzoate?
The IUPAC name of 3-(2,2-difluoroethenyl)-4-(difluoromethoxy)benzoic acid;methyl benzoate (CID 170319050) is 3-(2,2-difluoroethenyl)-4-(difluoromethoxy)benzoic acid;methyl benzoate.
What is the SMILES notation for 3-(2,2-difluoroethenyl)-4-(difluoromethoxy)benzoic acid;methyl benzoate?
The canonical SMILES for 3-(2,2-difluoroethenyl)-4-(difluoromethoxy)benzoic acid;methyl benzoate is COC(=O)c1ccccc1.O=C(O)c1ccc(OC(F)F)c(C=C(F)F)c1.
What is the InChIKey of 3-(2,2-difluoroethenyl)-4-(difluoromethoxy)benzoic acid;methyl benzoate?
The InChIKey is JZWHHNNOJLGMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F4O3.C8H8O2/c11-8(12)4-6-3-5(9(15)16)1-2-7(6)17-10(13)14;1-10-8(9)7-5-3-2-4-6-7/h1-4,10H,(H,15,16);2-6H,1H3.
What are the key properties of 3-(2,2-difluoroethenyl)-4-(difluoromethoxy)benzoic acid;methyl benzoate?
3-(2,2-difluoroethenyl)-4-(difluoromethoxy)benzoic acid;methyl benzoate has a molecular weight of 386.30 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethenyl)-4-(difluoromethoxy)benzoic acid;methyl benzoate is sourced from PubChem (CID 170319050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).