[4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] benzoate

C25H26O3 — CID 23593069

IUPAC[4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] benzoate
SMILESCOc1c(C)cc(Cc2cc(C)c(OC(=O)c3ccccc3)c(C)c2)cc1C
InChIInChI=1S/C25H26O3/c1-16-11-20(12-17(2)23(16)27-5)15-21-13-18(3)24(19(4)14-21)28-25(26)22-9-7-6-8-10-22/h6-14H,15H2,1-5H3
InChIKeyPYBOMTPVACHDAP-UHFFFAOYSA-N
MW374.48 g/mol
LogP5.74
Rot. Bonds5

About [4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] benzoate

[4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] benzoate (PubChem CID 23593069) has the molecular formula C25H26O3 and a molecular weight of 374.48 g/mol. Its IUPAC name is [4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] benzoate.

Molecular Properties

Compound Name[4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] benzoate
PubChem CID23593069
Molecular FormulaC25H26O3
Molecular Weight374.48 g/mol
Exact Mass374.19
IUPAC Name[4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] benzoate
SMILESCOc1c(C)cc(Cc2cc(C)c(OC(=O)c3ccccc3)c(C)c2)cc1C
InChIInChI=1S/C25H26O3/c1-16-11-20(12-17(2)23(16)27-5)15-21-13-18(3)24(19(4)14-21)28-25(26)22-9-7-6-8-10-22/h6-14H,15H2,1-5H3
InChIKeyPYBOMTPVACHDAP-UHFFFAOYSA-N
XLogP5.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-methoxy-2,3,5-trimethylphenyl)-2,3,6-trimethylphenyl] benzoate
CID 58805684
[4-(4-methoxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] acetate;[4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] acetate
CID 164961586
(3,4-dimethoxy-5-methylphenyl) benzoate
CID 71511932
(2-benzoyl-4,6-dimethylphenyl) benzoate
CID 141250028
(2,4,6-trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl) benzoate
CID 23741616
2-methoxy-1,3-dimethyl-5-[(4-methylphenyl)methyl]benzene
CID 71397696
4-(5-benzyl-2-methoxy-3-methylphenyl)-2,4-dioxobutanoic acid;N-methylmethanamine
CID 22612992
[2,6-dibromo-4-[2-(3,5-dibromo-4-methoxyphenyl)propan-2-yl]phenyl] benzoate
CID 58805686
[4-[9-(4-methoxy-3,5-dimethylphenyl)fluoren-9-yl]-2,6-dimethylphenyl] 4-acetylbenzoate
CID 58943091
[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] benzoate
CID 171345656
[2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methoxyphenyl)phenyl] benzoate
CID 58805696
3,4-dibenzoyloxy-5-methoxybenzoic acid
CID 90121898

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] benzoate?
The IUPAC name of [4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] benzoate (CID 23593069) is [4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] benzoate.
What is the SMILES notation for [4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] benzoate?
The canonical SMILES for [4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] benzoate is COc1c(C)cc(Cc2cc(C)c(OC(=O)c3ccccc3)c(C)c2)cc1C.
What is the InChIKey of [4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] benzoate?
The InChIKey is PYBOMTPVACHDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O3/c1-16-11-20(12-17(2)23(16)27-5)15-21-13-18(3)24(19(4)14-21)28-25(26)22-9-7-6-8-10-22/h6-14H,15H2,1-5H3.
What are the key properties of [4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] benzoate?
[4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] benzoate has a molecular weight of 374.48 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] benzoate is sourced from PubChem (CID 23593069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).