[4-[6-(4-methoxy-3-methylphenoxy)hexoxy]phenyl] 4-methylbenzoate

C28H32O5 — CID 144956520

IUPAC[4-[6-(4-methoxy-3-methylphenoxy)hexoxy]phenyl] 4-methylbenzoate
SMILESCOc1ccc(OCCCCCCOc2ccc(OC(=O)c3ccc(C)cc3)cc2)cc1C
InChIInChI=1S/C28H32O5/c1-21-8-10-23(11-9-21)28(29)33-25-14-12-24(13-15-25)31-18-6-4-5-7-19-32-26-16-17-27(30-3)22(2)20-26/h8-17,20H,4-7,18-19H2,1-3H3
InChIKeyTZYRMAUPBXJFMI-UHFFFAOYSA-N
MW448.56 g/mol
LogP6.55
Rot. Bonds12

About [4-[6-(4-methoxy-3-methylphenoxy)hexoxy]phenyl] 4-methylbenzoate

[4-[6-(4-methoxy-3-methylphenoxy)hexoxy]phenyl] 4-methylbenzoate (PubChem CID 144956520) has the molecular formula C28H32O5 and a molecular weight of 448.56 g/mol. Its IUPAC name is [4-[6-(4-methoxy-3-methylphenoxy)hexoxy]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[6-(4-methoxy-3-methylphenoxy)hexoxy]phenyl] 4-methylbenzoate
PubChem CID144956520
Molecular FormulaC28H32O5
Molecular Weight448.56 g/mol
Exact Mass448.22
IUPAC Name[4-[6-(4-methoxy-3-methylphenoxy)hexoxy]phenyl] 4-methylbenzoate
SMILESCOc1ccc(OCCCCCCOc2ccc(OC(=O)c3ccc(C)cc3)cc2)cc1C
InChIInChI=1S/C28H32O5/c1-21-8-10-23(11-9-21)28(29)33-25-14-12-24(13-15-25)31-18-6-4-5-7-19-32-26-16-17-27(30-3)22(2)20-26/h8-17,20H,4-7,18-19H2,1-3H3
InChIKeyTZYRMAUPBXJFMI-UHFFFAOYSA-N
XLogP6.55
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) 4-methoxy-3-methylbenzoate
CID 145312740
(4-hexoxyphenyl) 4-methylbenzoate
CID 7573884
[3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 155057140
(4-pentoxyphenyl) 4-methylbenzoate
CID 58933293
(4-methylphenyl) 4-butoxybenzoate
CID 23011518
(4-methoxy-3-methylphenyl) 4-ethylbenzoate
CID 145123252
(4-methoxyphenyl) 4-(6-methoxyhexoxy)benzoate
CID 142377359
[2-methyl-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexadecoxybenzoate
CID 102265288
[4-(4-acetyloxy-2-methylphenoxy)carbonylphenyl] 4-methylbenzoate
CID 58960600
[4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 101022439
(4-methoxyphenyl) 4-hexadecoxybenzoate
CID 4038467
[3-methoxy-4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 118547379

Frequently Asked Questions

What is the IUPAC name of [4-[6-(4-methoxy-3-methylphenoxy)hexoxy]phenyl] 4-methylbenzoate?
The IUPAC name of [4-[6-(4-methoxy-3-methylphenoxy)hexoxy]phenyl] 4-methylbenzoate (CID 144956520) is [4-[6-(4-methoxy-3-methylphenoxy)hexoxy]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[6-(4-methoxy-3-methylphenoxy)hexoxy]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[6-(4-methoxy-3-methylphenoxy)hexoxy]phenyl] 4-methylbenzoate is COc1ccc(OCCCCCCOc2ccc(OC(=O)c3ccc(C)cc3)cc2)cc1C.
What is the InChIKey of [4-[6-(4-methoxy-3-methylphenoxy)hexoxy]phenyl] 4-methylbenzoate?
The InChIKey is TZYRMAUPBXJFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O5/c1-21-8-10-23(11-9-21)28(29)33-25-14-12-24(13-15-25)31-18-6-4-5-7-19-32-26-16-17-27(30-3)22(2)20-26/h8-17,20H,4-7,18-19H2,1-3H3.
What are the key properties of [4-[6-(4-methoxy-3-methylphenoxy)hexoxy]phenyl] 4-methylbenzoate?
[4-[6-(4-methoxy-3-methylphenoxy)hexoxy]phenyl] 4-methylbenzoate has a molecular weight of 448.56 g/mol, XLogP of 6.55, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(4-methoxy-3-methylphenoxy)hexoxy]phenyl] 4-methylbenzoate is sourced from PubChem (CID 144956520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).