[4-(4-methylphenoxy)carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate

C30H32O7 — CID 168747448

IUPAC[4-(4-methylphenoxy)carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate
SMILESCCC(C)C(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C30H32O7/c1-4-22(3)28(31)35-20-6-5-19-34-25-15-9-23(10-16-25)29(32)37-27-17-11-24(12-18-27)30(33)36-26-13-7-21(2)8-14-26/h7-18,22H,4-6,19-20H2,1-3H3
InChIKeyHYSKJHYYAPQDQU-UHFFFAOYSA-N
MW504.58 g/mol
LogP6.18
Rot. Bonds12

About [4-(4-methylphenoxy)carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate

[4-(4-methylphenoxy)carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate (PubChem CID 168747448) has the molecular formula C30H32O7 and a molecular weight of 504.58 g/mol. Its IUPAC name is [4-(4-methylphenoxy)carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate.

Molecular Properties

Compound Name[4-(4-methylphenoxy)carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate
PubChem CID168747448
Molecular FormulaC30H32O7
Molecular Weight504.58 g/mol
Exact Mass504.21
IUPAC Name[4-(4-methylphenoxy)carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate
SMILESCCC(C)C(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C30H32O7/c1-4-22(3)28(31)35-20-6-5-19-34-25-15-9-23(10-16-25)29(32)37-27-17-11-24(12-18-27)30(33)36-26-13-7-21(2)8-14-26/h7-18,22H,4-6,19-20H2,1-3H3
InChIKeyHYSKJHYYAPQDQU-UHFFFAOYSA-N
XLogP6.18
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(4-methoxyphenyl)phenyl] 4-[6-(2-methylbutanoyloxy)hexoxy]benzoate
CID 153445029
[4-(2-methylbutanoyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;1,4-xylene
CID 144664616
[4-(2-methylbutanoyloxy)phenyl] 4-nonoxybenzoate
CID 70404404
(4-cyanophenyl) 4-[4-(2-methylbutanoyloxy)butoxy]benzoate;octyl 2-methylbutanoate
CID 165103149
(4-pentoxyphenyl) 4-methylbenzoate
CID 58933293
(4-methylphenyl) 4-butoxybenzoate
CID 23011518
[3-methyl-4-[4-[4-(2-methylbutanoyloxy)butoxy]benzoyl]oxyphenyl] 4-[4-(2-methylpropanoyloxy)butoxy]benzoate
CID 129085877
(4-hexoxyphenyl) 4-methylbenzoate
CID 7573884
4-[4-[4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoyl]oxybenzoyl]oxybenzoic acid
CID 171460630
[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[[4-(diethylamino)phenyl]diazenyl]phenoxy]carbonylphenoxy]carbonylphenoxy]carbonylphenoxy]carbonylphenoxy]carbonylphenoxy]carbonylphenoxy]carbonylphenoxy]carbonylphenoxy]carbonylphenoxy]carbonylphenoxy]carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate
CID 121289449
[4-(4-methoxyphenyl)phenyl] 4-[2-(2-methylbutanoyloxy)ethoxy]benzoate;methyl 4-[4-[4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxyphenyl]benzoate
CID 160882435
[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate
CID 101015406

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenoxy)carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate?
The IUPAC name of [4-(4-methylphenoxy)carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate (CID 168747448) is [4-(4-methylphenoxy)carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate.
What is the SMILES notation for [4-(4-methylphenoxy)carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate?
The canonical SMILES for [4-(4-methylphenoxy)carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate is CCC(C)C(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C)cc3)cc2)cc1.
What is the InChIKey of [4-(4-methylphenoxy)carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate?
The InChIKey is HYSKJHYYAPQDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O7/c1-4-22(3)28(31)35-20-6-5-19-34-25-15-9-23(10-16-25)29(32)37-27-17-11-24(12-18-27)30(33)36-26-13-7-21(2)8-14-26/h7-18,22H,4-6,19-20H2,1-3H3.
What are the key properties of [4-(4-methylphenoxy)carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate?
[4-(4-methylphenoxy)carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate has a molecular weight of 504.58 g/mol, XLogP of 6.18, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenoxy)carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate is sourced from PubChem (CID 168747448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).