1,1,1-trifluoropropan-2-yl 4-[4-(4-methoxyphenyl)benzoyl]oxy-2-methylbenzoate;1,1,1-trifluoropropan-2-yl 4-[4-(4-methoxyphenyl)benzoyl]oxy-3-methylbenzoate

C50H42F6O10 — CID 54175708

IUPAC1,1,1-trifluoropropan-2-yl 4-[4-(4-methoxyphenyl)benzoyl]oxy-2-methylbenzoate;1,1,1-trifluoropropan-2-yl 4-[4-(4-methoxyphenyl)benzoyl]oxy-3-methylbenzoate
SMILESCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(C)C(F)(F)F)c(C)c3)cc2)cc1.COc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(C)C(F)(F)F)cc3C)cc2)cc1
InChIInChI=1S/2C25H21F3O5/c1-15-14-20(24(30)32-16(2)25(26,27)28)10-13-22(15)33-23(29)19-6-4-17(5-7-19)18-8-11-21(31-3)12-9-18;1-15-14-21(12-13-22(15)24(30)32-16(2)25(26,27)28)33-23(29)19-6-4-17(5-7-19)18-8-10-20(31-3)11-9-18/h2*4-14,16H,1-3H3
InChIKeyOYESBYJHQJBITC-UHFFFAOYSA-N
MW916.86 g/mol
LogP11.99
Rot. Bonds12

About 1,1,1-trifluoropropan-2-yl 4-[4-(4-methoxyphenyl)benzoyl]oxy-2-methylbenzoate;1,1,1-trifluoropropan-2-yl 4-[4-(4-methoxyphenyl)benzoyl]oxy-3-methylbenzoate

1,1,1-trifluoropropan-2-yl 4-[4-(4-methoxyphenyl)benzoyl]oxy-2-methylbenzoate;1,1,1-trifluoropropan-2-yl 4-[4-(4-methoxyphenyl)benzoyl]oxy-3-methylbenzoate (PubChem CID 54175708) has the molecular formula C50H42F6O10 and a molecular weight of 916.86 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 4-[4-(4-methoxyphenyl)benzoyl]oxy-2-methylbenzoate;1,1,1-trifluoropropan-2-yl 4-[4-(4-methoxyphenyl)benzoyl]oxy-3-methylbenzoate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 4-[4-(4-methoxyphenyl)benzoyl]oxy-2-methylbenzoate;1,1,1-trifluoropropan-2-yl 4-[4-(4-methoxyphenyl)benzoyl]oxy-3-methylbenzoate
PubChem CID54175708
Molecular FormulaC50H42F6O10
Molecular Weight916.86 g/mol
Exact Mass916.27
IUPAC Name1,1,1-trifluoropropan-2-yl 4-[4-(4-methoxyphenyl)benzoyl]oxy-2-methylbenzoate;1,1,1-trifluoropropan-2-yl 4-[4-(4-methoxyphenyl)benzoyl]oxy-3-methylbenzoate
SMILESCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(C)C(F)(F)F)c(C)c3)cc2)cc1.COc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(C)C(F)(F)F)cc3C)cc2)cc1
InChIInChI=1S/2C25H21F3O5/c1-15-14-20(24(30)32-16(2)25(26,27)28)10-13-22(15)33-23(29)19-6-4-17(5-7-19)18-8-11-21(31-3)12-9-18;1-15-14-21(12-13-22(15)24(30)32-16(2)25(26,27)28)33-23(29)19-6-4-17(5-7-19)18-8-10-20(31-3)11-9-18/h2*4-14,16H,1-3H3
InChIKeyOYESBYJHQJBITC-UHFFFAOYSA-N
XLogP11.99
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.86
LogP ≤ 511.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1,1,1-trifluoropropan-2-yl 4-[4-(4-methoxyphenyl)benzoyl]oxy-2-methylbenzoate;1,1,1-trifluoropropan-2-yl 4-[4-(4-methoxyphenyl)benzoyl]oxy-3-methylbenzoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 4-[4-(4-methoxyphenyl)benzoyl]oxy-2-methylbenzoate;1,1,1-trifluoropropan-2-yl 4-[4-(4-methoxyphenyl)benzoyl]oxy-3-methylbenzoate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 4-[4-(4-methoxyphenyl)benzoyl]oxy-2-methylbenzoate;1,1,1-trifluoropropan-2-yl 4-[4-(4-methoxyphenyl)benzoyl]oxy-3-methylbenzoate (CID 54175708) is 1,1,1-trifluoropropan-2-yl 4-[4-(4-methoxyphenyl)benzoyl]oxy-2-methylbenzoate;1,1,1-trifluoropropan-2-yl 4-[4-(4-methoxyphenyl)benzoyl]oxy-3-methylbenzoate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 4-[4-(4-methoxyphenyl)benzoyl]oxy-2-methylbenzoate;1,1,1-trifluoropropan-2-yl 4-[4-(4-methoxyphenyl)benzoyl]oxy-3-methylbenzoate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 4-[4-(4-methoxyphenyl)benzoyl]oxy-2-methylbenzoate;1,1,1-trifluoropropan-2-yl 4-[4-(4-methoxyphenyl)benzoyl]oxy-3-methylbenzoate is COc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(C)C(F)(F)F)c(C)c3)cc2)cc1.COc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(C)C(F)(F)F)cc3C)cc2)cc1.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 4-[4-(4-methoxyphenyl)benzoyl]oxy-2-methylbenzoate;1,1,1-trifluoropropan-2-yl 4-[4-(4-methoxyphenyl)benzoyl]oxy-3-methylbenzoate?
The InChIKey is OYESBYJHQJBITC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H21F3O5/c1-15-14-20(24(30)32-16(2)25(26,27)28)10-13-22(15)33-23(29)19-6-4-17(5-7-19)18-8-11-21(31-3)12-9-18;1-15-14-21(12-13-22(15)24(30)32-16(2)25(26,27)28)33-23(29)19-6-4-17(5-7-19)18-8-10-20(31-3)11-9-18/h2*4-14,16H,1-3H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl 4-[4-(4-methoxyphenyl)benzoyl]oxy-2-methylbenzoate;1,1,1-trifluoropropan-2-yl 4-[4-(4-methoxyphenyl)benzoyl]oxy-3-methylbenzoate?
1,1,1-trifluoropropan-2-yl 4-[4-(4-methoxyphenyl)benzoyl]oxy-2-methylbenzoate;1,1,1-trifluoropropan-2-yl 4-[4-(4-methoxyphenyl)benzoyl]oxy-3-methylbenzoate has a molecular weight of 916.86 g/mol, XLogP of 11.99, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 4-[4-(4-methoxyphenyl)benzoyl]oxy-2-methylbenzoate;1,1,1-trifluoropropan-2-yl 4-[4-(4-methoxyphenyl)benzoyl]oxy-3-methylbenzoate is sourced from PubChem (CID 54175708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).