propan-2-yl 2-bromo-6-(3-bromo-5-phenyl-2-propan-2-yloxycarbonylphenyl)-4-phenylbenzoate

C32H28Br2O4 — CID 101421140

IUPACpropan-2-yl 2-bromo-6-(3-bromo-5-phenyl-2-propan-2-yloxycarbonylphenyl)-4-phenylbenzoate
SMILESCC(C)OC(=O)c1c(Br)cc(-c2ccccc2)cc1-c1cc(-c2ccccc2)cc(Br)c1C(=O)OC(C)C
InChIInChI=1S/C32H28Br2O4/c1-19(2)37-31(35)29-25(15-23(17-27(29)33)21-11-7-5-8-12-21)26-16-24(22-13-9-6-10-14-22)18-28(34)30(26)32(36)38-20(3)4/h5-20H,1-4H3
InChIKeyWQULXWGDGPANTM-UHFFFAOYSA-N
MW636.38 g/mol
LogP9.34
Rot. Bonds7

About propan-2-yl 2-bromo-6-(3-bromo-5-phenyl-2-propan-2-yloxycarbonylphenyl)-4-phenylbenzoate

propan-2-yl 2-bromo-6-(3-bromo-5-phenyl-2-propan-2-yloxycarbonylphenyl)-4-phenylbenzoate (PubChem CID 101421140) has the molecular formula C32H28Br2O4 and a molecular weight of 636.38 g/mol. Its IUPAC name is propan-2-yl 2-bromo-6-(3-bromo-5-phenyl-2-propan-2-yloxycarbonylphenyl)-4-phenylbenzoate.

Molecular Properties

Compound Namepropan-2-yl 2-bromo-6-(3-bromo-5-phenyl-2-propan-2-yloxycarbonylphenyl)-4-phenylbenzoate
PubChem CID101421140
Molecular FormulaC32H28Br2O4
Molecular Weight636.38 g/mol
Exact Mass634.04
IUPAC Namepropan-2-yl 2-bromo-6-(3-bromo-5-phenyl-2-propan-2-yloxycarbonylphenyl)-4-phenylbenzoate
SMILESCC(C)OC(=O)c1c(Br)cc(-c2ccccc2)cc1-c1cc(-c2ccccc2)cc(Br)c1C(=O)OC(C)C
InChIInChI=1S/C32H28Br2O4/c1-19(2)37-31(35)29-25(15-23(17-27(29)33)21-11-7-5-8-12-21)26-16-24(22-13-9-6-10-14-22)18-28(34)30(26)32(36)38-20(3)4/h5-20H,1-4H3
InChIKeyWQULXWGDGPANTM-UHFFFAOYSA-N
XLogP9.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.38
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 3-bromo-2-methoxy-5-phenylbenzoate
CID 50882965
1-O-benzyl 2-O-propan-2-yl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686766
propan-2-yl anthracene-9-carboxylate
CID 12646743
methyl 2-bromo-6-phenylbenzoate
CID 13352656
propan-2-yl 2-phenylindolizine-7-carboxylate
CID 175803341
propan-2-yl 2,6-dichlorobenzoate
CID 22149751
3-bromo-2-methoxy-5-phenylbenzoic acid
CID 50882923
diphenylphosphanyl 2,4,6-triphenylbenzoate
CID 164898462
2,6-dibromo-4-phenylaniline
CID 10663925
propan-2-yl 6-amino-3-bromo-2-iodobenzoate
CID 63180323
CID 50923065
CID 50923065
propan-2-yl 4-(2,3-diphenyl-4-propan-2-yloxycarbonylphenoxy)-2,3-diphenylbenzoate
CID 141433722

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-bromo-6-(3-bromo-5-phenyl-2-propan-2-yloxycarbonylphenyl)-4-phenylbenzoate?
The IUPAC name of propan-2-yl 2-bromo-6-(3-bromo-5-phenyl-2-propan-2-yloxycarbonylphenyl)-4-phenylbenzoate (CID 101421140) is propan-2-yl 2-bromo-6-(3-bromo-5-phenyl-2-propan-2-yloxycarbonylphenyl)-4-phenylbenzoate.
What is the SMILES notation for propan-2-yl 2-bromo-6-(3-bromo-5-phenyl-2-propan-2-yloxycarbonylphenyl)-4-phenylbenzoate?
The canonical SMILES for propan-2-yl 2-bromo-6-(3-bromo-5-phenyl-2-propan-2-yloxycarbonylphenyl)-4-phenylbenzoate is CC(C)OC(=O)c1c(Br)cc(-c2ccccc2)cc1-c1cc(-c2ccccc2)cc(Br)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-bromo-6-(3-bromo-5-phenyl-2-propan-2-yloxycarbonylphenyl)-4-phenylbenzoate?
The InChIKey is WQULXWGDGPANTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28Br2O4/c1-19(2)37-31(35)29-25(15-23(17-27(29)33)21-11-7-5-8-12-21)26-16-24(22-13-9-6-10-14-22)18-28(34)30(26)32(36)38-20(3)4/h5-20H,1-4H3.
What are the key properties of propan-2-yl 2-bromo-6-(3-bromo-5-phenyl-2-propan-2-yloxycarbonylphenyl)-4-phenylbenzoate?
propan-2-yl 2-bromo-6-(3-bromo-5-phenyl-2-propan-2-yloxycarbonylphenyl)-4-phenylbenzoate has a molecular weight of 636.38 g/mol, XLogP of 9.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-bromo-6-(3-bromo-5-phenyl-2-propan-2-yloxycarbonylphenyl)-4-phenylbenzoate is sourced from PubChem (CID 101421140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).