ethyl 8-bromo-6-[4-(hydroxymethyl)phenyl]-2,2-dimethyl-8-[4-(oxiran-2-ylmethoxymethyl)phenyl]-4-phenyloctanoate

C35H43BrO5 — CID 121309047

IUPACethyl 8-bromo-6-[4-(hydroxymethyl)phenyl]-2,2-dimethyl-8-[4-(oxiran-2-ylmethoxymethyl)phenyl]-4-phenyloctanoate
SMILESCCOC(=O)C(C)(C)CC(CC(CC(Br)c1ccc(COCC2CO2)cc1)c1ccc(CO)cc1)c1ccccc1
InChIInChI=1S/C35H43BrO5/c1-4-40-34(38)35(2,3)20-31(27-8-6-5-7-9-27)18-30(28-14-10-25(21-37)11-15-28)19-33(36)29-16-12-26(13-17-29)22-39-23-32-24-41-32/h5-17,30-33,37H,4,18-24H2,1-3H3
InChIKeyBFDBVMICTYYBFW-UHFFFAOYSA-N
MW623.63 g/mol
LogP7.86
Rot. Bonds16

About ethyl 8-bromo-6-[4-(hydroxymethyl)phenyl]-2,2-dimethyl-8-[4-(oxiran-2-ylmethoxymethyl)phenyl]-4-phenyloctanoate

ethyl 8-bromo-6-[4-(hydroxymethyl)phenyl]-2,2-dimethyl-8-[4-(oxiran-2-ylmethoxymethyl)phenyl]-4-phenyloctanoate (PubChem CID 121309047) has the molecular formula C35H43BrO5 and a molecular weight of 623.63 g/mol. Its IUPAC name is ethyl 8-bromo-6-[4-(hydroxymethyl)phenyl]-2,2-dimethyl-8-[4-(oxiran-2-ylmethoxymethyl)phenyl]-4-phenyloctanoate.

Molecular Properties

Compound Nameethyl 8-bromo-6-[4-(hydroxymethyl)phenyl]-2,2-dimethyl-8-[4-(oxiran-2-ylmethoxymethyl)phenyl]-4-phenyloctanoate
PubChem CID121309047
Molecular FormulaC35H43BrO5
Molecular Weight623.63 g/mol
Exact Mass622.23
IUPAC Nameethyl 8-bromo-6-[4-(hydroxymethyl)phenyl]-2,2-dimethyl-8-[4-(oxiran-2-ylmethoxymethyl)phenyl]-4-phenyloctanoate
SMILESCCOC(=O)C(C)(C)CC(CC(CC(Br)c1ccc(COCC2CO2)cc1)c1ccc(CO)cc1)c1ccccc1
InChIInChI=1S/C35H43BrO5/c1-4-40-34(38)35(2,3)20-31(27-8-6-5-7-9-27)18-30(28-14-10-25(21-37)11-15-28)19-33(36)29-16-12-26(13-17-29)22-39-23-32-24-41-32/h5-17,30-33,37H,4,18-24H2,1-3H3
InChIKeyBFDBVMICTYYBFW-UHFFFAOYSA-N
XLogP7.86
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.63
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-bromo-6-[4-(hydroxymethyl)phenyl]-2,2-dimethyl-8-[4-(oxiran-2-ylmethoxymethyl)phenyl]-4-phenyloctanoate?
The IUPAC name of ethyl 8-bromo-6-[4-(hydroxymethyl)phenyl]-2,2-dimethyl-8-[4-(oxiran-2-ylmethoxymethyl)phenyl]-4-phenyloctanoate (CID 121309047) is ethyl 8-bromo-6-[4-(hydroxymethyl)phenyl]-2,2-dimethyl-8-[4-(oxiran-2-ylmethoxymethyl)phenyl]-4-phenyloctanoate.
What is the SMILES notation for ethyl 8-bromo-6-[4-(hydroxymethyl)phenyl]-2,2-dimethyl-8-[4-(oxiran-2-ylmethoxymethyl)phenyl]-4-phenyloctanoate?
The canonical SMILES for ethyl 8-bromo-6-[4-(hydroxymethyl)phenyl]-2,2-dimethyl-8-[4-(oxiran-2-ylmethoxymethyl)phenyl]-4-phenyloctanoate is CCOC(=O)C(C)(C)CC(CC(CC(Br)c1ccc(COCC2CO2)cc1)c1ccc(CO)cc1)c1ccccc1.
What is the InChIKey of ethyl 8-bromo-6-[4-(hydroxymethyl)phenyl]-2,2-dimethyl-8-[4-(oxiran-2-ylmethoxymethyl)phenyl]-4-phenyloctanoate?
The InChIKey is BFDBVMICTYYBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43BrO5/c1-4-40-34(38)35(2,3)20-31(27-8-6-5-7-9-27)18-30(28-14-10-25(21-37)11-15-28)19-33(36)29-16-12-26(13-17-29)22-39-23-32-24-41-32/h5-17,30-33,37H,4,18-24H2,1-3H3.
What are the key properties of ethyl 8-bromo-6-[4-(hydroxymethyl)phenyl]-2,2-dimethyl-8-[4-(oxiran-2-ylmethoxymethyl)phenyl]-4-phenyloctanoate?
ethyl 8-bromo-6-[4-(hydroxymethyl)phenyl]-2,2-dimethyl-8-[4-(oxiran-2-ylmethoxymethyl)phenyl]-4-phenyloctanoate has a molecular weight of 623.63 g/mol, XLogP of 7.86, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-bromo-6-[4-(hydroxymethyl)phenyl]-2,2-dimethyl-8-[4-(oxiran-2-ylmethoxymethyl)phenyl]-4-phenyloctanoate is sourced from PubChem (CID 121309047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).