[4-[2-[4-(2-fluorobenzoyl)oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 2-fluorobenzoate

C31H26F2O4 — CID 3090735

IUPAC[4-[2-[4-(2-fluorobenzoyl)oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 2-fluorobenzoate
SMILESCc1cc(C(C)(C)c2ccc(OC(=O)c3ccccc3F)c(C)c2)ccc1OC(=O)c1ccccc1F
InChIInChI=1S/C31H26F2O4/c1-19-17-21(13-15-27(19)36-29(34)23-9-5-7-11-25(23)32)31(3,4)22-14-16-28(20(2)18-22)37-30(35)24-10-6-8-12-26(24)33/h5-18H,1-4H3
InChIKeyQKGWUDLTDSPURW-UHFFFAOYSA-N
MW500.54 g/mol
LogP7.35
Rot. Bonds6

About [4-[2-[4-(2-fluorobenzoyl)oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 2-fluorobenzoate

[4-[2-[4-(2-fluorobenzoyl)oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 2-fluorobenzoate (PubChem CID 3090735) has the molecular formula C31H26F2O4 and a molecular weight of 500.54 g/mol. Its IUPAC name is [4-[2-[4-(2-fluorobenzoyl)oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[4-[2-[4-(2-fluorobenzoyl)oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 2-fluorobenzoate
PubChem CID3090735
Molecular FormulaC31H26F2O4
Molecular Weight500.54 g/mol
Exact Mass500.18
IUPAC Name[4-[2-[4-(2-fluorobenzoyl)oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 2-fluorobenzoate
SMILESCc1cc(C(C)(C)c2ccc(OC(=O)c3ccccc3F)c(C)c2)ccc1OC(=O)c1ccccc1F
InChIInChI=1S/C31H26F2O4/c1-19-17-21(13-15-27(19)36-29(34)23-9-5-7-11-25(23)32)31(3,4)22-14-16-28(20(2)18-22)37-30(35)24-10-6-8-12-26(24)33/h5-18H,1-4H3
InChIKeyQKGWUDLTDSPURW-UHFFFAOYSA-N
XLogP7.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.54
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[4-(2-chloropyridine-3-carbonyl)oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 2-chloropyridine-3-carboxylate
CID 2402982
(2-bromo-4-methylphenyl) 2-fluorobenzoate
CID 23011824
[4-[2-(4-carbonobromidoyloxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] carbonobromidate
CID 139838811
(3,5-dimethylphenyl) 2-fluorobenzoate
CID 532442
ethyl 2-(2-fluorobenzoyl)oxybenzoate
CID 23011835
(2,4-dibromophenyl) 2-fluorobenzoate
CID 23011822
[2-methyl-4-(2-phenylpropan-2-yl)phenyl] prop-2-enoate
CID 20820433
[4-(2-fluorobenzoyl)oxyphenyl] 2-fluorobenzoate
CID 579414
(4-bromo-2-chlorophenyl) 2-fluorobenzoate
CID 23011823
[4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 3-acetylbenzoate;[4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 4-acetylbenzoate
CID 159832620
(4-tert-butyl-2-methylphenyl) 2-methoxy-4-methylsulfanylbenzoate
CID 7920652
(4-chloro-2-methylphenyl) 2,5-bis(trifluoromethyl)benzoate
CID 91737821

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(2-fluorobenzoyl)oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 2-fluorobenzoate?
The IUPAC name of [4-[2-[4-(2-fluorobenzoyl)oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 2-fluorobenzoate (CID 3090735) is [4-[2-[4-(2-fluorobenzoyl)oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 2-fluorobenzoate.
What is the SMILES notation for [4-[2-[4-(2-fluorobenzoyl)oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 2-fluorobenzoate?
The canonical SMILES for [4-[2-[4-(2-fluorobenzoyl)oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 2-fluorobenzoate is Cc1cc(C(C)(C)c2ccc(OC(=O)c3ccccc3F)c(C)c2)ccc1OC(=O)c1ccccc1F.
What is the InChIKey of [4-[2-[4-(2-fluorobenzoyl)oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 2-fluorobenzoate?
The InChIKey is QKGWUDLTDSPURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F2O4/c1-19-17-21(13-15-27(19)36-29(34)23-9-5-7-11-25(23)32)31(3,4)22-14-16-28(20(2)18-22)37-30(35)24-10-6-8-12-26(24)33/h5-18H,1-4H3.
What are the key properties of [4-[2-[4-(2-fluorobenzoyl)oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 2-fluorobenzoate?
[4-[2-[4-(2-fluorobenzoyl)oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 2-fluorobenzoate has a molecular weight of 500.54 g/mol, XLogP of 7.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(2-fluorobenzoyl)oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 2-fluorobenzoate is sourced from PubChem (CID 3090735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).