[4-(3-phenylpropoxycarbonyl)phenyl] 4-(2-ethoxyethoxy)benzoate

C27H28O6 — CID 17138048

IUPAC[4-(3-phenylpropoxycarbonyl)phenyl] 4-(2-ethoxyethoxy)benzoate
SMILESCCOCCOc1ccc(C(=O)Oc2ccc(C(=O)OCCCc3ccccc3)cc2)cc1
InChIInChI=1S/C27H28O6/c1-2-30-19-20-31-24-14-10-23(11-15-24)27(29)33-25-16-12-22(13-17-25)26(28)32-18-6-9-21-7-4-3-5-8-21/h3-5,7-8,10-17H,2,6,9,18-20H2,1H3
InChIKeyFVZYGZCSFKICJV-UHFFFAOYSA-N
MW448.52 g/mol
LogP5.11
Rot. Bonds12

About [4-(3-phenylpropoxycarbonyl)phenyl] 4-(2-ethoxyethoxy)benzoate

[4-(3-phenylpropoxycarbonyl)phenyl] 4-(2-ethoxyethoxy)benzoate (PubChem CID 17138048) has the molecular formula C27H28O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is [4-(3-phenylpropoxycarbonyl)phenyl] 4-(2-ethoxyethoxy)benzoate.

Molecular Properties

Compound Name[4-(3-phenylpropoxycarbonyl)phenyl] 4-(2-ethoxyethoxy)benzoate
PubChem CID17138048
Molecular FormulaC27H28O6
Molecular Weight448.52 g/mol
Exact Mass448.19
IUPAC Name[4-(3-phenylpropoxycarbonyl)phenyl] 4-(2-ethoxyethoxy)benzoate
SMILESCCOCCOc1ccc(C(=O)Oc2ccc(C(=O)OCCCc3ccccc3)cc2)cc1
InChIInChI=1S/C27H28O6/c1-2-30-19-20-31-24-14-10-23(11-15-24)27(29)33-25-16-12-22(13-17-25)26(28)32-18-6-9-21-7-4-3-5-8-21/h3-5,7-8,10-17H,2,6,9,18-20H2,1H3
InChIKeyFVZYGZCSFKICJV-UHFFFAOYSA-N
XLogP5.11
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-ethoxyethoxycarbonyl)phenyl] 4-phenylbenzoate
CID 17160391
2-phenylethyl 2-[4-(2-ethoxyethoxy)benzoyl]oxybenzoate
CID 17200308
[4-(2-phenoxyethoxycarbonyl)phenyl] 4-(2-methoxyethoxy)benzoate
CID 17151540
[4-[4-(4-benzoyloxybutoxy)benzoyl]oxyphenyl] 4-(6-benzoyloxyhexoxy)benzoate
CID 67688092
[4-[2-[2-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyethoxy]ethoxycarbonyl]phenyl] 4-ethoxybenzoate
CID 101052638
[4-(3-phenylpropoxycarbonyl)phenyl] 3-methylbenzoate
CID 17137945
7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate
CID 102091630
ethyl 3-[4-(2-ethoxyethoxy)benzoyl]oxybenzoate
CID 17131182
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
3-phenylpropyl 5-[4-(2-ethoxyethoxy)anilino]-5-oxopentanoate
CID 17130608
1-O-[2-(4-phenoxycarbonylbenzoyl)oxyethyl] 4-O-phenyl benzene-1,4-dicarboxylate
CID 154278572
1-O-octyl 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate
CID 91741815

Frequently Asked Questions

What is the IUPAC name of [4-(3-phenylpropoxycarbonyl)phenyl] 4-(2-ethoxyethoxy)benzoate?
The IUPAC name of [4-(3-phenylpropoxycarbonyl)phenyl] 4-(2-ethoxyethoxy)benzoate (CID 17138048) is [4-(3-phenylpropoxycarbonyl)phenyl] 4-(2-ethoxyethoxy)benzoate.
What is the SMILES notation for [4-(3-phenylpropoxycarbonyl)phenyl] 4-(2-ethoxyethoxy)benzoate?
The canonical SMILES for [4-(3-phenylpropoxycarbonyl)phenyl] 4-(2-ethoxyethoxy)benzoate is CCOCCOc1ccc(C(=O)Oc2ccc(C(=O)OCCCc3ccccc3)cc2)cc1.
What is the InChIKey of [4-(3-phenylpropoxycarbonyl)phenyl] 4-(2-ethoxyethoxy)benzoate?
The InChIKey is FVZYGZCSFKICJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O6/c1-2-30-19-20-31-24-14-10-23(11-15-24)27(29)33-25-16-12-22(13-17-25)26(28)32-18-6-9-21-7-4-3-5-8-21/h3-5,7-8,10-17H,2,6,9,18-20H2,1H3.
What are the key properties of [4-(3-phenylpropoxycarbonyl)phenyl] 4-(2-ethoxyethoxy)benzoate?
[4-(3-phenylpropoxycarbonyl)phenyl] 4-(2-ethoxyethoxy)benzoate has a molecular weight of 448.52 g/mol, XLogP of 5.11, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-phenylpropoxycarbonyl)phenyl] 4-(2-ethoxyethoxy)benzoate is sourced from PubChem (CID 17138048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).