1-(difluoromethoxy)-4-[2-[3-[4-(difluoromethoxy)phenyl]-3-methyl-1-(3-phenoxyphenyl)pentan-2-yl]oxy-3-methyl-1-(3-phenoxyphenyl)pentan-3-yl]benzene

C50H50F4O5 — CID 152671772

IUPAC1-(difluoromethoxy)-4-[2-[3-[4-(difluoromethoxy)phenyl]-3-methyl-1-(3-phenoxyphenyl)pentan-2-yl]oxy-3-methyl-1-(3-phenoxyphenyl)pentan-3-yl]benzene
SMILESCCC(C)(c1ccc(OC(F)F)cc1)C(Cc1cccc(Oc2ccccc2)c1)OC(Cc1cccc(Oc2ccccc2)c1)C(C)(CC)c1ccc(OC(F)F)cc1
InChIInChI=1S/C50H50F4O5/c1-5-49(3,37-23-27-41(28-24-37)57-47(51)52)45(33-35-15-13-21-43(31-35)55-39-17-9-7-10-18-39)59-46(50(4,6-2)38-25-29-42(30-26-38)58-48(53)54)34-36-16-14-22-44(32-36)56-40-19-11-8-12-20-40/h7-32,45-48H,5-6,33-34H2,1-4H3
InChIKeyZLRREWPCQVSMJF-UHFFFAOYSA-N
MW806.94 g/mol
LogP13.75
Rot. Bonds20

About 1-(difluoromethoxy)-4-[2-[3-[4-(difluoromethoxy)phenyl]-3-methyl-1-(3-phenoxyphenyl)pentan-2-yl]oxy-3-methyl-1-(3-phenoxyphenyl)pentan-3-yl]benzene

1-(difluoromethoxy)-4-[2-[3-[4-(difluoromethoxy)phenyl]-3-methyl-1-(3-phenoxyphenyl)pentan-2-yl]oxy-3-methyl-1-(3-phenoxyphenyl)pentan-3-yl]benzene (PubChem CID 152671772) has the molecular formula C50H50F4O5 and a molecular weight of 806.94 g/mol. Its IUPAC name is 1-(difluoromethoxy)-4-[2-[3-[4-(difluoromethoxy)phenyl]-3-methyl-1-(3-phenoxyphenyl)pentan-2-yl]oxy-3-methyl-1-(3-phenoxyphenyl)pentan-3-yl]benzene.

Molecular Properties

Compound Name1-(difluoromethoxy)-4-[2-[3-[4-(difluoromethoxy)phenyl]-3-methyl-1-(3-phenoxyphenyl)pentan-2-yl]oxy-3-methyl-1-(3-phenoxyphenyl)pentan-3-yl]benzene
PubChem CID152671772
Molecular FormulaC50H50F4O5
Molecular Weight806.94 g/mol
Exact Mass806.36
IUPAC Name1-(difluoromethoxy)-4-[2-[3-[4-(difluoromethoxy)phenyl]-3-methyl-1-(3-phenoxyphenyl)pentan-2-yl]oxy-3-methyl-1-(3-phenoxyphenyl)pentan-3-yl]benzene
SMILESCCC(C)(c1ccc(OC(F)F)cc1)C(Cc1cccc(Oc2ccccc2)c1)OC(Cc1cccc(Oc2ccccc2)c1)C(C)(CC)c1ccc(OC(F)F)cc1
InChIInChI=1S/C50H50F4O5/c1-5-49(3,37-23-27-41(28-24-37)57-47(51)52)45(33-35-15-13-21-43(31-35)55-39-17-9-7-10-18-39)59-46(50(4,6-2)38-25-29-42(30-26-38)58-48(53)54)34-36-16-14-22-44(32-36)56-40-19-11-8-12-20-40/h7-32,45-48H,5-6,33-34H2,1-4H3
InChIKeyZLRREWPCQVSMJF-UHFFFAOYSA-N
XLogP13.75
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.94
LogP ≤ 513.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(difluoromethoxy)-4-[2-[3-[4-(difluoromethoxy)phenyl]-3-methyl-1-(3-phenoxyphenyl)pentan-2-yl]oxy-3-methyl-1-(3-phenoxyphenyl)pentan-3-yl]benzene with MolForge

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Related Compounds

4-[3-[3-(3,4-diethylphenyl)-3-methyl-1-(3-phenoxyphenyl)butan-2-yl]oxy-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]-1,2-diethylbenzene
CID 150062998
1,3-dichloro-5-[3-[3-(3,5-dichlorophenyl)-3-methyl-1-(3-phenoxyphenyl)butan-2-yl]oxy-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]benzene
CID 151736708
1-[1,1-difluoro-2-methyl-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(trifluoromethoxy)benzene
CID 19828146
1-(difluoromethoxy)-3-(2-phenoxypropyl)benzene
CID 145445557
1-chloro-3-[3-[4-[4-(difluoromethoxy)phenyl]-4-methylhexyl]phenoxy]benzene
CID 21269645
(2S)-2-cyano-2-[4-(difluoromethoxy)phenyl]-3,3-dimethyl-4-(3-phenoxyphenyl)butanoate
CID 154175572
3-(4-ethoxyphenyl)-3-methyl-1-(3-phenoxyphenyl)butan-2-ol
CID 68720967
4-[[2-[4-(difluoromethoxy)phenyl]-2,3-dimethylbutoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 23313970
1-(2-methylbutyl)-3-phenoxybenzene
CID 54097168
1-methoxy-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 3067110
(2S)-N-methyl-1-[3-[4-(trifluoromethyl)phenoxy]phenyl]propan-2-amine
CID 174662379
1-bromo-2-chloro-3-(difluoromethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 67825820

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethoxy)-4-[2-[3-[4-(difluoromethoxy)phenyl]-3-methyl-1-(3-phenoxyphenyl)pentan-2-yl]oxy-3-methyl-1-(3-phenoxyphenyl)pentan-3-yl]benzene?
The IUPAC name of 1-(difluoromethoxy)-4-[2-[3-[4-(difluoromethoxy)phenyl]-3-methyl-1-(3-phenoxyphenyl)pentan-2-yl]oxy-3-methyl-1-(3-phenoxyphenyl)pentan-3-yl]benzene (CID 152671772) is 1-(difluoromethoxy)-4-[2-[3-[4-(difluoromethoxy)phenyl]-3-methyl-1-(3-phenoxyphenyl)pentan-2-yl]oxy-3-methyl-1-(3-phenoxyphenyl)pentan-3-yl]benzene.
What is the SMILES notation for 1-(difluoromethoxy)-4-[2-[3-[4-(difluoromethoxy)phenyl]-3-methyl-1-(3-phenoxyphenyl)pentan-2-yl]oxy-3-methyl-1-(3-phenoxyphenyl)pentan-3-yl]benzene?
The canonical SMILES for 1-(difluoromethoxy)-4-[2-[3-[4-(difluoromethoxy)phenyl]-3-methyl-1-(3-phenoxyphenyl)pentan-2-yl]oxy-3-methyl-1-(3-phenoxyphenyl)pentan-3-yl]benzene is CCC(C)(c1ccc(OC(F)F)cc1)C(Cc1cccc(Oc2ccccc2)c1)OC(Cc1cccc(Oc2ccccc2)c1)C(C)(CC)c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-(difluoromethoxy)-4-[2-[3-[4-(difluoromethoxy)phenyl]-3-methyl-1-(3-phenoxyphenyl)pentan-2-yl]oxy-3-methyl-1-(3-phenoxyphenyl)pentan-3-yl]benzene?
The InChIKey is ZLRREWPCQVSMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50F4O5/c1-5-49(3,37-23-27-41(28-24-37)57-47(51)52)45(33-35-15-13-21-43(31-35)55-39-17-9-7-10-18-39)59-46(50(4,6-2)38-25-29-42(30-26-38)58-48(53)54)34-36-16-14-22-44(32-36)56-40-19-11-8-12-20-40/h7-32,45-48H,5-6,33-34H2,1-4H3.
What are the key properties of 1-(difluoromethoxy)-4-[2-[3-[4-(difluoromethoxy)phenyl]-3-methyl-1-(3-phenoxyphenyl)pentan-2-yl]oxy-3-methyl-1-(3-phenoxyphenyl)pentan-3-yl]benzene?
1-(difluoromethoxy)-4-[2-[3-[4-(difluoromethoxy)phenyl]-3-methyl-1-(3-phenoxyphenyl)pentan-2-yl]oxy-3-methyl-1-(3-phenoxyphenyl)pentan-3-yl]benzene has a molecular weight of 806.94 g/mol, XLogP of 13.75, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethoxy)-4-[2-[3-[4-(difluoromethoxy)phenyl]-3-methyl-1-(3-phenoxyphenyl)pentan-2-yl]oxy-3-methyl-1-(3-phenoxyphenyl)pentan-3-yl]benzene is sourced from PubChem (CID 152671772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).