1-O-(4-bromophenyl) 2-O-(3,5-dimethylphenyl) benzene-1,2-dicarboxylate

C22H17BrO4 — CID 6425855

IUPAC1-O-(4-bromophenyl) 2-O-(3,5-dimethylphenyl) benzene-1,2-dicarboxylate
SMILESCc1cc(C)cc(OC(=O)c2ccccc2C(=O)Oc2ccc(Br)cc2)c1
InChIInChI=1S/C22H17BrO4/c1-14-11-15(2)13-18(12-14)27-22(25)20-6-4-3-5-19(20)21(24)26-17-9-7-16(23)8-10-17/h3-13H,1-2H3
InChIKeyFDGSRYAKKUYLPN-UHFFFAOYSA-N
MW425.28 g/mol
LogP5.50
Rot. Bonds4

About 1-O-(4-bromophenyl) 2-O-(3,5-dimethylphenyl) benzene-1,2-dicarboxylate

1-O-(4-bromophenyl) 2-O-(3,5-dimethylphenyl) benzene-1,2-dicarboxylate (PubChem CID 6425855) has the molecular formula C22H17BrO4 and a molecular weight of 425.28 g/mol. Its IUPAC name is 1-O-(4-bromophenyl) 2-O-(3,5-dimethylphenyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-(4-bromophenyl) 2-O-(3,5-dimethylphenyl) benzene-1,2-dicarboxylate
PubChem CID6425855
Molecular FormulaC22H17BrO4
Molecular Weight425.28 g/mol
Exact Mass424.03
IUPAC Name1-O-(4-bromophenyl) 2-O-(3,5-dimethylphenyl) benzene-1,2-dicarboxylate
SMILESCc1cc(C)cc(OC(=O)c2ccccc2C(=O)Oc2ccc(Br)cc2)c1
InChIInChI=1S/C22H17BrO4/c1-14-11-15(2)13-18(12-14)27-22(25)20-6-4-3-5-19(20)21(24)26-17-9-7-16(23)8-10-17/h3-13H,1-2H3
InChIKeyFDGSRYAKKUYLPN-UHFFFAOYSA-N
XLogP5.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.28
LogP ≤ 55.50
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

2-O-(3,5-dimethylphenyl) 1-O-phenyl benzene-1,2-dicarboxylate
CID 6425517
(3,5-dimethylphenyl) 2-fluorobenzoate
CID 532442
2-O-(3,5-dimethylphenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 6423485
2-O-(4-bromophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 6423523
(3,5-dimethylphenyl) 2-(trifluoromethyl)benzoate
CID 532425
(3,5-dimethylphenyl) 2-nitrobenzoate
CID 802365
bis(4-aminophenyl) benzene-1,2-dicarboxylate
CID 20517221
(4-methylphenyl) 2-amino-5-bromobenzoate
CID 44829016
(4-bromophenyl) 6,8-dimethyl-2-phenylquinoline-4-carboxylate
CID 19648109
(3,5-dimethylphenyl) 5-bromo-2-propoxybenzoate
CID 23012701
(4-phenylphenyl) 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate
CID 17257947
(4-bromophenyl) 2,4-dimethoxybenzoate
CID 47098117

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-bromophenyl) 2-O-(3,5-dimethylphenyl) benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-(4-bromophenyl) 2-O-(3,5-dimethylphenyl) benzene-1,2-dicarboxylate (CID 6425855) is 1-O-(4-bromophenyl) 2-O-(3,5-dimethylphenyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-(4-bromophenyl) 2-O-(3,5-dimethylphenyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-(4-bromophenyl) 2-O-(3,5-dimethylphenyl) benzene-1,2-dicarboxylate is Cc1cc(C)cc(OC(=O)c2ccccc2C(=O)Oc2ccc(Br)cc2)c1.
What is the InChIKey of 1-O-(4-bromophenyl) 2-O-(3,5-dimethylphenyl) benzene-1,2-dicarboxylate?
The InChIKey is FDGSRYAKKUYLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrO4/c1-14-11-15(2)13-18(12-14)27-22(25)20-6-4-3-5-19(20)21(24)26-17-9-7-16(23)8-10-17/h3-13H,1-2H3.
What are the key properties of 1-O-(4-bromophenyl) 2-O-(3,5-dimethylphenyl) benzene-1,2-dicarboxylate?
1-O-(4-bromophenyl) 2-O-(3,5-dimethylphenyl) benzene-1,2-dicarboxylate has a molecular weight of 425.28 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-bromophenyl) 2-O-(3,5-dimethylphenyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 6425855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).