4-O-[2,6-dimethyl-4-[(3,4,5-trimethylphenyl)methyl]phenyl] 1-O-methyl 2,3,5,6-tetrafluorobenzene-1,4-dicarboxylate

C27H24F4O4 — CID 22898020

IUPAC4-O-[2,6-dimethyl-4-[(3,4,5-trimethylphenyl)methyl]phenyl] 1-O-methyl 2,3,5,6-tetrafluorobenzene-1,4-dicarboxylate
SMILESCOC(=O)c1c(F)c(F)c(C(=O)Oc2c(C)cc(Cc3cc(C)c(C)c(C)c3)cc2C)c(F)c1F
InChIInChI=1S/C27H24F4O4/c1-12-7-17(8-13(2)16(12)5)11-18-9-14(3)25(15(4)10-18)35-27(33)20-23(30)21(28)19(26(32)34-6)22(29)24(20)31/h7-10H,11H2,1-6H3
InChIKeyBDAYFBRJETZJGE-UHFFFAOYSA-N
MW488.48 g/mol
LogP6.38
Rot. Bonds5

About 4-O-[2,6-dimethyl-4-[(3,4,5-trimethylphenyl)methyl]phenyl] 1-O-methyl 2,3,5,6-tetrafluorobenzene-1,4-dicarboxylate

4-O-[2,6-dimethyl-4-[(3,4,5-trimethylphenyl)methyl]phenyl] 1-O-methyl 2,3,5,6-tetrafluorobenzene-1,4-dicarboxylate (PubChem CID 22898020) has the molecular formula C27H24F4O4 and a molecular weight of 488.48 g/mol. Its IUPAC name is 4-O-[2,6-dimethyl-4-[(3,4,5-trimethylphenyl)methyl]phenyl] 1-O-methyl 2,3,5,6-tetrafluorobenzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[2,6-dimethyl-4-[(3,4,5-trimethylphenyl)methyl]phenyl] 1-O-methyl 2,3,5,6-tetrafluorobenzene-1,4-dicarboxylate
PubChem CID22898020
Molecular FormulaC27H24F4O4
Molecular Weight488.48 g/mol
Exact Mass488.16
IUPAC Name4-O-[2,6-dimethyl-4-[(3,4,5-trimethylphenyl)methyl]phenyl] 1-O-methyl 2,3,5,6-tetrafluorobenzene-1,4-dicarboxylate
SMILESCOC(=O)c1c(F)c(F)c(C(=O)Oc2c(C)cc(Cc3cc(C)c(C)c(C)c3)cc2C)c(F)c1F
InChIInChI=1S/C27H24F4O4/c1-12-7-17(8-13(2)16(12)5)11-18-9-14(3)25(15(4)10-18)35-27(33)20-23(30)21(28)19(26(32)34-6)22(29)24(20)31/h7-10H,11H2,1-6H3
InChIKeyBDAYFBRJETZJGE-UHFFFAOYSA-N
XLogP6.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.48
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-O-[2,6-dimethyl-4-[(3,4,5-trimethylphenyl)methyl]phenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate
CID 22898021
[4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] benzoate
CID 23593069
2,3,4,5-tetrafluoro-6-(4-iodo-2,6-dimethylphenoxy)carbonylbenzoic acid
CID 174246631
methyl 2,3,5,6-tetrafluoro-4-methylbenzoate;2,3,5,6-tetrafluoro-4-methylbenzoic acid
CID 162059106
methyl 2,6-difluoro-3-methoxy-5-methylbenzoate
CID 90163848
methyl 3-amino-2,6-difluoro-5-methylbenzoate
CID 84669845
[4-(4-methoxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] acetate;[4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] acetate
CID 164961586
tert-butyl [4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-2,6-dimethylphenyl] carbonate
CID 163440793
methyl 5-(chloromethyl)-2-fluoro-3-methylbenzoate
CID 171020674
4-O-[2,6-dimethyl-4-[1-(3,4,5-trimethylphenyl)ethyl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 22898008
methyl 2,6-difluoro-3-methylbenzoate
CID 55255639
methyl 5-(bromomethyl)-2-fluoro-3-methylbenzoate
CID 164606411

Frequently Asked Questions

What is the IUPAC name of 4-O-[2,6-dimethyl-4-[(3,4,5-trimethylphenyl)methyl]phenyl] 1-O-methyl 2,3,5,6-tetrafluorobenzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[2,6-dimethyl-4-[(3,4,5-trimethylphenyl)methyl]phenyl] 1-O-methyl 2,3,5,6-tetrafluorobenzene-1,4-dicarboxylate (CID 22898020) is 4-O-[2,6-dimethyl-4-[(3,4,5-trimethylphenyl)methyl]phenyl] 1-O-methyl 2,3,5,6-tetrafluorobenzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[2,6-dimethyl-4-[(3,4,5-trimethylphenyl)methyl]phenyl] 1-O-methyl 2,3,5,6-tetrafluorobenzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[2,6-dimethyl-4-[(3,4,5-trimethylphenyl)methyl]phenyl] 1-O-methyl 2,3,5,6-tetrafluorobenzene-1,4-dicarboxylate is COC(=O)c1c(F)c(F)c(C(=O)Oc2c(C)cc(Cc3cc(C)c(C)c(C)c3)cc2C)c(F)c1F.
What is the InChIKey of 4-O-[2,6-dimethyl-4-[(3,4,5-trimethylphenyl)methyl]phenyl] 1-O-methyl 2,3,5,6-tetrafluorobenzene-1,4-dicarboxylate?
The InChIKey is BDAYFBRJETZJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4O4/c1-12-7-17(8-13(2)16(12)5)11-18-9-14(3)25(15(4)10-18)35-27(33)20-23(30)21(28)19(26(32)34-6)22(29)24(20)31/h7-10H,11H2,1-6H3.
What are the key properties of 4-O-[2,6-dimethyl-4-[(3,4,5-trimethylphenyl)methyl]phenyl] 1-O-methyl 2,3,5,6-tetrafluorobenzene-1,4-dicarboxylate?
4-O-[2,6-dimethyl-4-[(3,4,5-trimethylphenyl)methyl]phenyl] 1-O-methyl 2,3,5,6-tetrafluorobenzene-1,4-dicarboxylate has a molecular weight of 488.48 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2,6-dimethyl-4-[(3,4,5-trimethylphenyl)methyl]phenyl] 1-O-methyl 2,3,5,6-tetrafluorobenzene-1,4-dicarboxylate is sourced from PubChem (CID 22898020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).