methyl 3-[4-(3,5-ditert-butylphenoxy)butoxy]-5-phenylbenzoate

C32H40O4 — CID 156599569

IUPACmethyl 3-[4-(3,5-ditert-butylphenoxy)butoxy]-5-phenylbenzoate
SMILESCOC(=O)c1cc(OCCCCOc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(-c2ccccc2)c1
InChIInChI=1S/C32H40O4/c1-31(2,3)26-20-27(32(4,5)6)22-29(21-26)36-16-12-11-15-35-28-18-24(23-13-9-8-10-14-23)17-25(19-28)30(33)34-7/h8-10,13-14,17-22H,11-12,15-16H2,1-7H3
InChIKeyDCEONHHLZPGAAP-UHFFFAOYSA-N
MW488.67 g/mol
LogP7.97
Rot. Bonds9

About methyl 3-[4-(3,5-ditert-butylphenoxy)butoxy]-5-phenylbenzoate

methyl 3-[4-(3,5-ditert-butylphenoxy)butoxy]-5-phenylbenzoate (PubChem CID 156599569) has the molecular formula C32H40O4 and a molecular weight of 488.67 g/mol. Its IUPAC name is methyl 3-[4-(3,5-ditert-butylphenoxy)butoxy]-5-phenylbenzoate.

Molecular Properties

Compound Namemethyl 3-[4-(3,5-ditert-butylphenoxy)butoxy]-5-phenylbenzoate
PubChem CID156599569
Molecular FormulaC32H40O4
Molecular Weight488.67 g/mol
Exact Mass488.29
IUPAC Namemethyl 3-[4-(3,5-ditert-butylphenoxy)butoxy]-5-phenylbenzoate
SMILESCOC(=O)c1cc(OCCCCOc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(-c2ccccc2)c1
InChIInChI=1S/C32H40O4/c1-31(2,3)26-20-27(32(4,5)6)22-29(21-26)36-16-12-11-15-35-28-18-24(23-13-9-8-10-14-23)17-25(19-28)30(33)34-7/h8-10,13-14,17-22H,11-12,15-16H2,1-7H3
InChIKeyDCEONHHLZPGAAP-UHFFFAOYSA-N
XLogP7.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 3-[4-(3,5-ditert-butylphenoxy)butoxy]-5-phenylbenzoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 3,5-bis[3-(4-phenylphenoxy)propoxy]benzoate
CID 15233464
methyl 3-methoxy-5-phenylbenzoate
CID 71086676
dimethyl 5-(6-phenylhexoxy)benzene-1,3-dicarboxylate
CID 19930284
methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate
CID 54529309
3,5-ditert-butylbenzoic acid;methyl 3,5-ditert-butylbenzoate
CID 161481507
methyl 3,5-di(nonoxy)benzoate
CID 69305989
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932
3,5-bis[3-(3-phenylphenoxy)propoxy]benzoic acid
CID 18951535
dimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate
CID 57387038
6-(3,5-diphenylphenoxy)hexanoic acid
CID 18987245
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
methyl 3,5-bis[(4-tert-butylphenyl)methoxy]benzoate
CID 135035006

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(3,5-ditert-butylphenoxy)butoxy]-5-phenylbenzoate?
The IUPAC name of methyl 3-[4-(3,5-ditert-butylphenoxy)butoxy]-5-phenylbenzoate (CID 156599569) is methyl 3-[4-(3,5-ditert-butylphenoxy)butoxy]-5-phenylbenzoate.
What is the SMILES notation for methyl 3-[4-(3,5-ditert-butylphenoxy)butoxy]-5-phenylbenzoate?
The canonical SMILES for methyl 3-[4-(3,5-ditert-butylphenoxy)butoxy]-5-phenylbenzoate is COC(=O)c1cc(OCCCCOc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(-c2ccccc2)c1.
What is the InChIKey of methyl 3-[4-(3,5-ditert-butylphenoxy)butoxy]-5-phenylbenzoate?
The InChIKey is DCEONHHLZPGAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O4/c1-31(2,3)26-20-27(32(4,5)6)22-29(21-26)36-16-12-11-15-35-28-18-24(23-13-9-8-10-14-23)17-25(19-28)30(33)34-7/h8-10,13-14,17-22H,11-12,15-16H2,1-7H3.
What are the key properties of methyl 3-[4-(3,5-ditert-butylphenoxy)butoxy]-5-phenylbenzoate?
methyl 3-[4-(3,5-ditert-butylphenoxy)butoxy]-5-phenylbenzoate has a molecular weight of 488.67 g/mol, XLogP of 7.97, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(3,5-ditert-butylphenoxy)butoxy]-5-phenylbenzoate is sourced from PubChem (CID 156599569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).