[4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate

C22H26O5 — CID 17149614

IUPAC[4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate
SMILESCC(C)COC(=O)c1ccc(OC(=O)c2ccc(OCC(C)C)cc2)cc1
InChIInChI=1S/C22H26O5/c1-15(2)13-25-19-9-5-18(6-10-19)22(24)27-20-11-7-17(8-12-20)21(23)26-14-16(3)4/h5-12,15-16H,13-14H2,1-4H3
InChIKeyWLUFCIQRFNYTRJ-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.75
Rot. Bonds8

About [4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate

[4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate (PubChem CID 17149614) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is [4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate
PubChem CID17149614
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Name[4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate
SMILESCC(C)COC(=O)c1ccc(OC(=O)c2ccc(OCC(C)C)cc2)cc1
InChIInChI=1S/C22H26O5/c1-15(2)13-25-19-9-5-18(6-10-19)22(24)27-20-11-7-17(8-12-20)21(23)26-14-16(3)4/h5-12,15-16H,13-14H2,1-4H3
InChIKeyWLUFCIQRFNYTRJ-UHFFFAOYSA-N
XLogP4.75
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 4-[2-(4-methoxyphenoxy)acetyl]oxybenzoate
CID 17149601
butyl 4-(2-methylpropoxy)benzoate
CID 82186422
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate
CID 17151563
[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate
CID 17201584
[4-(2-methoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate
CID 17162124
2-methylpropyl 4-phenylmethoxybenzoate
CID 19702441
[4-(2-methylpropoxycarbonyl)phenyl] 3-iodo-4-methoxybenzoate
CID 17149572
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(2-methylpropoxy)benzoate
CID 2680608
2-[4-(2-methylbutoxy)benzoyl]oxypropyl 4-(2-methylbutoxy)benzoate
CID 19742449
[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate
CID 101015406
[(2S)-2-[4-(2-methylpropoxy)benzoyl]oxy-2-phenylethyl] 4-(2-methylpropoxy)benzoate
CID 22838168
[4-(2-methylpropoxycarbonyl)phenyl] 5-bromofuran-2-carboxylate
CID 17149583

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate?
The IUPAC name of [4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate (CID 17149614) is [4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate?
The canonical SMILES for [4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate is CC(C)COC(=O)c1ccc(OC(=O)c2ccc(OCC(C)C)cc2)cc1.
What is the InChIKey of [4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate?
The InChIKey is WLUFCIQRFNYTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5/c1-15(2)13-25-19-9-5-18(6-10-19)22(24)27-20-11-7-17(8-12-20)21(23)26-14-16(3)4/h5-12,15-16H,13-14H2,1-4H3.
What are the key properties of [4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate?
[4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate has a molecular weight of 370.45 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 17149614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).