(2-bromo-4-phenylphenyl) 3-(3,4-dimethoxyphenyl)propanoate

C23H21BrO4 — CID 19220763

IUPAC(2-bromo-4-phenylphenyl) 3-(3,4-dimethoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)Oc2ccc(-c3ccccc3)cc2Br)cc1OC
InChIInChI=1S/C23H21BrO4/c1-26-21-11-8-16(14-22(21)27-2)9-13-23(25)28-20-12-10-18(15-19(20)24)17-6-4-3-5-7-17/h3-8,10-12,14-15H,9,13H2,1-2H3
InChIKeyYPEPPUJVKWGXPE-UHFFFAOYSA-N
MW441.32 g/mol
LogP5.67
Rot. Bonds7

About (2-bromo-4-phenylphenyl) 3-(3,4-dimethoxyphenyl)propanoate

(2-bromo-4-phenylphenyl) 3-(3,4-dimethoxyphenyl)propanoate (PubChem CID 19220763) has the molecular formula C23H21BrO4 and a molecular weight of 441.32 g/mol. Its IUPAC name is (2-bromo-4-phenylphenyl) 3-(3,4-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Name(2-bromo-4-phenylphenyl) 3-(3,4-dimethoxyphenyl)propanoate
PubChem CID19220763
Molecular FormulaC23H21BrO4
Molecular Weight441.32 g/mol
Exact Mass440.06
IUPAC Name(2-bromo-4-phenylphenyl) 3-(3,4-dimethoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)Oc2ccc(-c3ccccc3)cc2Br)cc1OC
InChIInChI=1S/C23H21BrO4/c1-26-21-11-8-16(14-22(21)27-2)9-13-23(25)28-20-12-10-18(15-19(20)24)17-6-4-3-5-7-17/h3-8,10-12,14-15H,9,13H2,1-2H3
InChIKeyYPEPPUJVKWGXPE-UHFFFAOYSA-N
XLogP5.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.32
LogP ≤ 55.67
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-methoxyphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012554
3-(3,4-dimethoxyphenyl)-N-(4-phenylphenyl)propanamide
CID 8880797
(5-butyl-2-methoxyphenyl) 3-phenylpropanoate
CID 69351156
methyl 3-[4-(4-phenylphenyl)phenyl]propanoate
CID 69206363
(4-ethyl-2-methoxyphenyl) 3-(4-methylphenyl)propanoate
CID 176892680
(2-bromo-4-chlorophenyl) 2-(3,4-dimethoxyphenyl)acetate
CID 26213000
(2,4-dibromophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012557
N-[1-(2-bromophenyl)ethyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 42999118
(2-bromo-4-phenylphenyl) 2-methylbenzoate
CID 4960503
2-bromo-1-methoxy-4-phenylbenzene;2-bromo-4-phenylphenol
CID 158310108
1-(3,4-dimethoxyphenyl)-4-methylpentan-3-one
CID 64503586
3-(3,4-dimethoxyphenyl)-N-(2-phenylphenyl)propanamide
CID 26727200

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-phenylphenyl) 3-(3,4-dimethoxyphenyl)propanoate?
The IUPAC name of (2-bromo-4-phenylphenyl) 3-(3,4-dimethoxyphenyl)propanoate (CID 19220763) is (2-bromo-4-phenylphenyl) 3-(3,4-dimethoxyphenyl)propanoate.
What is the SMILES notation for (2-bromo-4-phenylphenyl) 3-(3,4-dimethoxyphenyl)propanoate?
The canonical SMILES for (2-bromo-4-phenylphenyl) 3-(3,4-dimethoxyphenyl)propanoate is COc1ccc(CCC(=O)Oc2ccc(-c3ccccc3)cc2Br)cc1OC.
What is the InChIKey of (2-bromo-4-phenylphenyl) 3-(3,4-dimethoxyphenyl)propanoate?
The InChIKey is YPEPPUJVKWGXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrO4/c1-26-21-11-8-16(14-22(21)27-2)9-13-23(25)28-20-12-10-18(15-19(20)24)17-6-4-3-5-7-17/h3-8,10-12,14-15H,9,13H2,1-2H3.
What are the key properties of (2-bromo-4-phenylphenyl) 3-(3,4-dimethoxyphenyl)propanoate?
(2-bromo-4-phenylphenyl) 3-(3,4-dimethoxyphenyl)propanoate has a molecular weight of 441.32 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-phenylphenyl) 3-(3,4-dimethoxyphenyl)propanoate is sourced from PubChem (CID 19220763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).