methyl 4-iodobenzoate;methyl 4-[3-methyl-5-(trifluoromethyl)phenyl]benzoate

C24H20F3IO4 — CID 160898389

IUPACmethyl 4-iodobenzoate;methyl 4-[3-methyl-5-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(C)cc(C(F)(F)F)c2)cc1.COC(=O)c1ccc(I)cc1
InChIInChI=1S/C16H13F3O2.C8H7IO2/c1-10-7-13(9-14(8-10)16(17,18)19)11-3-5-12(6-4-11)15(20)21-2;1-11-8(10)6-2-4-7(9)5-3-6/h3-9H,1-2H3;2-5H,1H3
InChIKeySPEHJQCDBHAOIE-UHFFFAOYSA-N
MW556.32 g/mol
LogP6.55
Rot. Bonds3

About methyl 4-iodobenzoate;methyl 4-[3-methyl-5-(trifluoromethyl)phenyl]benzoate

methyl 4-iodobenzoate;methyl 4-[3-methyl-5-(trifluoromethyl)phenyl]benzoate (PubChem CID 160898389) has the molecular formula C24H20F3IO4 and a molecular weight of 556.32 g/mol. Its IUPAC name is methyl 4-iodobenzoate;methyl 4-[3-methyl-5-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-iodobenzoate;methyl 4-[3-methyl-5-(trifluoromethyl)phenyl]benzoate
PubChem CID160898389
Molecular FormulaC24H20F3IO4
Molecular Weight556.32 g/mol
Exact Mass556.04
IUPAC Namemethyl 4-iodobenzoate;methyl 4-[3-methyl-5-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(C)cc(C(F)(F)F)c2)cc1.COC(=O)c1ccc(I)cc1
InChIInChI=1S/C16H13F3O2.C8H7IO2/c1-10-7-13(9-14(8-10)16(17,18)19)11-3-5-12(6-4-11)15(20)21-2;1-11-8(10)6-2-4-7(9)5-3-6/h3-9H,1-2H3;2-5H,1H3
InChIKeySPEHJQCDBHAOIE-UHFFFAOYSA-N
XLogP6.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.32
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
methyl 3-(4-chlorophenyl)-5-(trifluoromethyl)benzoate
CID 75488414
methyl 4-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
CID 129061312
methyl 3-(4-methylsulfanylphenyl)-5-(trifluoromethyl)benzoate
CID 75488208
methyl 4-[3,5-bis(4-methoxycarbonylphenyl)-2,4,6-tris(trifluoromethyl)phenyl]benzoate
CID 177490253
methyl 4-[4-[bis[4-(4-methoxycarbonylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]methyl]phenyl]benzoate
CID 118119644
dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate
CID 118103022
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 2,6-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 134634052
methyl 3-(4-tert-butylphenyl)-5-(1,1-difluoroethyl)benzoate
CID 102301048

Frequently Asked Questions

What is the IUPAC name of methyl 4-iodobenzoate;methyl 4-[3-methyl-5-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of methyl 4-iodobenzoate;methyl 4-[3-methyl-5-(trifluoromethyl)phenyl]benzoate (CID 160898389) is methyl 4-iodobenzoate;methyl 4-[3-methyl-5-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for methyl 4-iodobenzoate;methyl 4-[3-methyl-5-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for methyl 4-iodobenzoate;methyl 4-[3-methyl-5-(trifluoromethyl)phenyl]benzoate is COC(=O)c1ccc(-c2cc(C)cc(C(F)(F)F)c2)cc1.COC(=O)c1ccc(I)cc1.
What is the InChIKey of methyl 4-iodobenzoate;methyl 4-[3-methyl-5-(trifluoromethyl)phenyl]benzoate?
The InChIKey is SPEHJQCDBHAOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O2.C8H7IO2/c1-10-7-13(9-14(8-10)16(17,18)19)11-3-5-12(6-4-11)15(20)21-2;1-11-8(10)6-2-4-7(9)5-3-6/h3-9H,1-2H3;2-5H,1H3.
What are the key properties of methyl 4-iodobenzoate;methyl 4-[3-methyl-5-(trifluoromethyl)phenyl]benzoate?
methyl 4-iodobenzoate;methyl 4-[3-methyl-5-(trifluoromethyl)phenyl]benzoate has a molecular weight of 556.32 g/mol, XLogP of 6.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-iodobenzoate;methyl 4-[3-methyl-5-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 160898389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).