4-[2-oxo-3-[4-(5-phenylpentoxycarbonyl)phenoxy]propoxy]benzoic acid

C28H28O7 — CID 10096528

IUPAC4-[2-oxo-3-[4-(5-phenylpentoxycarbonyl)phenoxy]propoxy]benzoic acid
SMILESO=C(COc1ccc(C(=O)O)cc1)COc1ccc(C(=O)OCCCCCc2ccccc2)cc1
InChIInChI=1S/C28H28O7/c29-24(19-34-25-14-10-22(11-15-25)27(30)31)20-35-26-16-12-23(13-17-26)28(32)33-18-6-2-5-9-21-7-3-1-4-8-21/h1,3-4,7-8,10-17H,2,5-6,9,18-20H2,(H,30,31)
InChIKeyOROHSRCUYQTVBD-UHFFFAOYSA-N
MW476.53 g/mol
LogP4.98
Rot. Bonds14

About 4-[2-oxo-3-[4-(5-phenylpentoxycarbonyl)phenoxy]propoxy]benzoic acid

4-[2-oxo-3-[4-(5-phenylpentoxycarbonyl)phenoxy]propoxy]benzoic acid (PubChem CID 10096528) has the molecular formula C28H28O7 and a molecular weight of 476.53 g/mol. Its IUPAC name is 4-[2-oxo-3-[4-(5-phenylpentoxycarbonyl)phenoxy]propoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-oxo-3-[4-(5-phenylpentoxycarbonyl)phenoxy]propoxy]benzoic acid
PubChem CID10096528
Molecular FormulaC28H28O7
Molecular Weight476.53 g/mol
Exact Mass476.18
IUPAC Name4-[2-oxo-3-[4-(5-phenylpentoxycarbonyl)phenoxy]propoxy]benzoic acid
SMILESO=C(COc1ccc(C(=O)O)cc1)COc1ccc(C(=O)OCCCCCc2ccccc2)cc1
InChIInChI=1S/C28H28O7/c29-24(19-34-25-14-10-22(11-15-25)27(30)31)20-35-26-16-12-23(13-17-26)28(32)33-18-6-2-5-9-21-7-3-1-4-8-21/h1,3-4,7-8,10-17H,2,5-6,9,18-20H2,(H,30,31)
InChIKeyOROHSRCUYQTVBD-UHFFFAOYSA-N
XLogP4.98
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-3-[4-(5-phenylpentoxycarbonyl)phenoxy]propoxy]benzoic acid?
The IUPAC name of 4-[2-oxo-3-[4-(5-phenylpentoxycarbonyl)phenoxy]propoxy]benzoic acid (CID 10096528) is 4-[2-oxo-3-[4-(5-phenylpentoxycarbonyl)phenoxy]propoxy]benzoic acid.
What is the SMILES notation for 4-[2-oxo-3-[4-(5-phenylpentoxycarbonyl)phenoxy]propoxy]benzoic acid?
The canonical SMILES for 4-[2-oxo-3-[4-(5-phenylpentoxycarbonyl)phenoxy]propoxy]benzoic acid is O=C(COc1ccc(C(=O)O)cc1)COc1ccc(C(=O)OCCCCCc2ccccc2)cc1.
What is the InChIKey of 4-[2-oxo-3-[4-(5-phenylpentoxycarbonyl)phenoxy]propoxy]benzoic acid?
The InChIKey is OROHSRCUYQTVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O7/c29-24(19-34-25-14-10-22(11-15-25)27(30)31)20-35-26-16-12-23(13-17-26)28(32)33-18-6-2-5-9-21-7-3-1-4-8-21/h1,3-4,7-8,10-17H,2,5-6,9,18-20H2,(H,30,31).
What are the key properties of 4-[2-oxo-3-[4-(5-phenylpentoxycarbonyl)phenoxy]propoxy]benzoic acid?
4-[2-oxo-3-[4-(5-phenylpentoxycarbonyl)phenoxy]propoxy]benzoic acid has a molecular weight of 476.53 g/mol, XLogP of 4.98, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-3-[4-(5-phenylpentoxycarbonyl)phenoxy]propoxy]benzoic acid is sourced from PubChem (CID 10096528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).