methyl 2-[3-bromo-4-phenylmethoxy-5-(2-phenylmethoxy-3-pyridinyl)phenyl]-2-methylpropanoate

C30H28BrNO4 — CID 59156691

IUPACmethyl 2-[3-bromo-4-phenylmethoxy-5-(2-phenylmethoxy-3-pyridinyl)phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1cc(Br)c(OCc2ccccc2)c(-c2cccnc2OCc2ccccc2)c1
InChIInChI=1S/C30H28BrNO4/c1-30(2,29(33)34-3)23-17-25(27(26(31)18-23)35-19-21-11-6-4-7-12-21)24-15-10-16-32-28(24)36-20-22-13-8-5-9-14-22/h4-18H,19-20H2,1-3H3
InChIKeyRAJICJUNYHGWGU-UHFFFAOYSA-N
MW546.46 g/mol
LogP7.12
Rot. Bonds9

About methyl 2-[3-bromo-4-phenylmethoxy-5-(2-phenylmethoxy-3-pyridinyl)phenyl]-2-methylpropanoate

methyl 2-[3-bromo-4-phenylmethoxy-5-(2-phenylmethoxy-3-pyridinyl)phenyl]-2-methylpropanoate (PubChem CID 59156691) has the molecular formula C30H28BrNO4 and a molecular weight of 546.46 g/mol. Its IUPAC name is methyl 2-[3-bromo-4-phenylmethoxy-5-(2-phenylmethoxy-3-pyridinyl)phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[3-bromo-4-phenylmethoxy-5-(2-phenylmethoxy-3-pyridinyl)phenyl]-2-methylpropanoate
PubChem CID59156691
Molecular FormulaC30H28BrNO4
Molecular Weight546.46 g/mol
Exact Mass545.12
IUPAC Namemethyl 2-[3-bromo-4-phenylmethoxy-5-(2-phenylmethoxy-3-pyridinyl)phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1cc(Br)c(OCc2ccccc2)c(-c2cccnc2OCc2ccccc2)c1
InChIInChI=1S/C30H28BrNO4/c1-30(2,29(33)34-3)23-17-25(27(26(31)18-23)35-19-21-11-6-4-7-12-21)24-15-10-16-32-28(24)36-20-22-13-8-5-9-14-22/h4-18H,19-20H2,1-3H3
InChIKeyRAJICJUNYHGWGU-UHFFFAOYSA-N
XLogP7.12
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.46
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[3-bromo-4-phenylmethoxy-5-(2-phenylmethoxy-3-pyridinyl)phenyl]-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-bromo-4-phenylmethoxy-5-(2-phenylmethoxy-3-pyridinyl)phenyl]-2-methylpropanoate?
The IUPAC name of methyl 2-[3-bromo-4-phenylmethoxy-5-(2-phenylmethoxy-3-pyridinyl)phenyl]-2-methylpropanoate (CID 59156691) is methyl 2-[3-bromo-4-phenylmethoxy-5-(2-phenylmethoxy-3-pyridinyl)phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[3-bromo-4-phenylmethoxy-5-(2-phenylmethoxy-3-pyridinyl)phenyl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[3-bromo-4-phenylmethoxy-5-(2-phenylmethoxy-3-pyridinyl)phenyl]-2-methylpropanoate is COC(=O)C(C)(C)c1cc(Br)c(OCc2ccccc2)c(-c2cccnc2OCc2ccccc2)c1.
What is the InChIKey of methyl 2-[3-bromo-4-phenylmethoxy-5-(2-phenylmethoxy-3-pyridinyl)phenyl]-2-methylpropanoate?
The InChIKey is RAJICJUNYHGWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BrNO4/c1-30(2,29(33)34-3)23-17-25(27(26(31)18-23)35-19-21-11-6-4-7-12-21)24-15-10-16-32-28(24)36-20-22-13-8-5-9-14-22/h4-18H,19-20H2,1-3H3.
What are the key properties of methyl 2-[3-bromo-4-phenylmethoxy-5-(2-phenylmethoxy-3-pyridinyl)phenyl]-2-methylpropanoate?
methyl 2-[3-bromo-4-phenylmethoxy-5-(2-phenylmethoxy-3-pyridinyl)phenyl]-2-methylpropanoate has a molecular weight of 546.46 g/mol, XLogP of 7.12, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-bromo-4-phenylmethoxy-5-(2-phenylmethoxy-3-pyridinyl)phenyl]-2-methylpropanoate is sourced from PubChem (CID 59156691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).