1-(difluoromethoxy)-4-[2-(4-fluoro-3-propan-2-yloxyphenyl)ethynyl]-2-methylbenzene;1-[4-(difluoromethoxy)-3-methylphenyl]-2-(4-fluoro-3-propan-2-yloxyphenyl)ethane-1,2-dione

C38H34F6O6 — CID 159381431

IUPAC1-(difluoromethoxy)-4-[2-(4-fluoro-3-propan-2-yloxyphenyl)ethynyl]-2-methylbenzene;1-[4-(difluoromethoxy)-3-methylphenyl]-2-(4-fluoro-3-propan-2-yloxyphenyl)ethane-1,2-dione
SMILESCc1cc(C#Cc2ccc(F)c(OC(C)C)c2)ccc1OC(F)F.Cc1cc(C(=O)C(=O)c2ccc(F)c(OC(C)C)c2)ccc1OC(F)F
InChIInChI=1S/C19H17F3O4.C19H17F3O2/c1-10(2)25-16-9-13(4-6-14(16)20)18(24)17(23)12-5-7-15(11(3)8-12)26-19(21)22;1-12(2)23-18-11-15(6-8-16(18)20)5-4-14-7-9-17(13(3)10-14)24-19(21)22/h4-10,19H,1-3H3;6-12,19H,1-3H3
InChIKeyLKYODGDTSIYURB-UHFFFAOYSA-N
MW700.67 g/mol
LogP9.51
Rot. Bonds11

About 1-(difluoromethoxy)-4-[2-(4-fluoro-3-propan-2-yloxyphenyl)ethynyl]-2-methylbenzene;1-[4-(difluoromethoxy)-3-methylphenyl]-2-(4-fluoro-3-propan-2-yloxyphenyl)ethane-1,2-dione

1-(difluoromethoxy)-4-[2-(4-fluoro-3-propan-2-yloxyphenyl)ethynyl]-2-methylbenzene;1-[4-(difluoromethoxy)-3-methylphenyl]-2-(4-fluoro-3-propan-2-yloxyphenyl)ethane-1,2-dione (PubChem CID 159381431) has the molecular formula C38H34F6O6 and a molecular weight of 700.67 g/mol. Its IUPAC name is 1-(difluoromethoxy)-4-[2-(4-fluoro-3-propan-2-yloxyphenyl)ethynyl]-2-methylbenzene;1-[4-(difluoromethoxy)-3-methylphenyl]-2-(4-fluoro-3-propan-2-yloxyphenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(difluoromethoxy)-4-[2-(4-fluoro-3-propan-2-yloxyphenyl)ethynyl]-2-methylbenzene;1-[4-(difluoromethoxy)-3-methylphenyl]-2-(4-fluoro-3-propan-2-yloxyphenyl)ethane-1,2-dione
PubChem CID159381431
Molecular FormulaC38H34F6O6
Molecular Weight700.67 g/mol
Exact Mass700.23
IUPAC Name1-(difluoromethoxy)-4-[2-(4-fluoro-3-propan-2-yloxyphenyl)ethynyl]-2-methylbenzene;1-[4-(difluoromethoxy)-3-methylphenyl]-2-(4-fluoro-3-propan-2-yloxyphenyl)ethane-1,2-dione
SMILESCc1cc(C#Cc2ccc(F)c(OC(C)C)c2)ccc1OC(F)F.Cc1cc(C(=O)C(=O)c2ccc(F)c(OC(C)C)c2)ccc1OC(F)F
InChIInChI=1S/C19H17F3O4.C19H17F3O2/c1-10(2)25-16-9-13(4-6-14(16)20)18(24)17(23)12-5-7-15(11(3)8-12)26-19(21)22;1-12(2)23-18-11-15(6-8-16(18)20)5-4-14-7-9-17(13(3)10-14)24-19(21)22/h4-10,19H,1-3H3;6-12,19H,1-3H3
InChIKeyLKYODGDTSIYURB-UHFFFAOYSA-N
XLogP9.51
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.67
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(difluoromethoxy)-4-[2-(4-fluoro-3-propan-2-yloxyphenyl)ethynyl]-2-methylbenzene;1-[4-(difluoromethoxy)-3-methylphenyl]-2-(4-fluoro-3-propan-2-yloxyphenyl)ethane-1,2-dione with MolForge

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Related Compounds

1-(difluoromethoxy)-4-[2-[4-fluoro-3-(2-fluoroethoxy)phenyl]ethynyl]-2-methylbenzene
CID 86627692
2-methyl-1-(3-methyl-4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 82285504
2-bromo-1-[4-(difluoromethoxy)-3-methylphenyl]propan-1-one
CID 135743391
2-[4-(difluoromethoxy)-3-methylphenyl]ethynyl-methyl-methylidene-λ4-sulfane
CID 153339147
4-(3-methyl-4-propan-2-yloxyphenyl)but-3-yn-1-ol
CID 63214458
2,2,2-trifluoro-1-(3-methyl-4-propan-2-yloxyphenyl)ethanone
CID 82295021
1-(difluoromethoxy)-2-methyl-4-(2-methylsulfanylethynyl)benzene
CID 153339170
1-(3-methyl-4-propan-2-yloxyphenyl)propan-1-one
CID 82051543
methyl 3-methyl-4-propan-2-yloxybenzoate
CID 58439062
4-(3-chloroprop-1-ynyl)-1-fluoro-2-propan-2-yloxybenzene
CID 114675396
(4-fluoro-3-methoxyphenyl)-(4-methoxy-3-methylphenyl)methanone
CID 81283370
5-[3-[2-[4-(difluoromethoxy)-3-methylphenyl]ethynyl]phenyl]pyrimidine
CID 153339172

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethoxy)-4-[2-(4-fluoro-3-propan-2-yloxyphenyl)ethynyl]-2-methylbenzene;1-[4-(difluoromethoxy)-3-methylphenyl]-2-(4-fluoro-3-propan-2-yloxyphenyl)ethane-1,2-dione?
The IUPAC name of 1-(difluoromethoxy)-4-[2-(4-fluoro-3-propan-2-yloxyphenyl)ethynyl]-2-methylbenzene;1-[4-(difluoromethoxy)-3-methylphenyl]-2-(4-fluoro-3-propan-2-yloxyphenyl)ethane-1,2-dione (CID 159381431) is 1-(difluoromethoxy)-4-[2-(4-fluoro-3-propan-2-yloxyphenyl)ethynyl]-2-methylbenzene;1-[4-(difluoromethoxy)-3-methylphenyl]-2-(4-fluoro-3-propan-2-yloxyphenyl)ethane-1,2-dione.
What is the SMILES notation for 1-(difluoromethoxy)-4-[2-(4-fluoro-3-propan-2-yloxyphenyl)ethynyl]-2-methylbenzene;1-[4-(difluoromethoxy)-3-methylphenyl]-2-(4-fluoro-3-propan-2-yloxyphenyl)ethane-1,2-dione?
The canonical SMILES for 1-(difluoromethoxy)-4-[2-(4-fluoro-3-propan-2-yloxyphenyl)ethynyl]-2-methylbenzene;1-[4-(difluoromethoxy)-3-methylphenyl]-2-(4-fluoro-3-propan-2-yloxyphenyl)ethane-1,2-dione is Cc1cc(C#Cc2ccc(F)c(OC(C)C)c2)ccc1OC(F)F.Cc1cc(C(=O)C(=O)c2ccc(F)c(OC(C)C)c2)ccc1OC(F)F.
What is the InChIKey of 1-(difluoromethoxy)-4-[2-(4-fluoro-3-propan-2-yloxyphenyl)ethynyl]-2-methylbenzene;1-[4-(difluoromethoxy)-3-methylphenyl]-2-(4-fluoro-3-propan-2-yloxyphenyl)ethane-1,2-dione?
The InChIKey is LKYODGDTSIYURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3O4.C19H17F3O2/c1-10(2)25-16-9-13(4-6-14(16)20)18(24)17(23)12-5-7-15(11(3)8-12)26-19(21)22;1-12(2)23-18-11-15(6-8-16(18)20)5-4-14-7-9-17(13(3)10-14)24-19(21)22/h4-10,19H,1-3H3;6-12,19H,1-3H3.
What are the key properties of 1-(difluoromethoxy)-4-[2-(4-fluoro-3-propan-2-yloxyphenyl)ethynyl]-2-methylbenzene;1-[4-(difluoromethoxy)-3-methylphenyl]-2-(4-fluoro-3-propan-2-yloxyphenyl)ethane-1,2-dione?
1-(difluoromethoxy)-4-[2-(4-fluoro-3-propan-2-yloxyphenyl)ethynyl]-2-methylbenzene;1-[4-(difluoromethoxy)-3-methylphenyl]-2-(4-fluoro-3-propan-2-yloxyphenyl)ethane-1,2-dione has a molecular weight of 700.67 g/mol, XLogP of 9.51, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethoxy)-4-[2-(4-fluoro-3-propan-2-yloxyphenyl)ethynyl]-2-methylbenzene;1-[4-(difluoromethoxy)-3-methylphenyl]-2-(4-fluoro-3-propan-2-yloxyphenyl)ethane-1,2-dione is sourced from PubChem (CID 159381431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).