2-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]phenyl]acetic acid

C27H27NO5 — CID 18702001

IUPAC2-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]phenyl]acetic acid
SMILESCCCc1c(OCCCOc2ccc(CC(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIInChI=1S/C27H27NO5/c1-2-7-22-24(15-14-23-26(28-33-27(22)23)20-8-4-3-5-9-20)32-17-6-16-31-21-12-10-19(11-13-21)18-25(29)30/h3-5,8-15H,2,6-7,16-18H2,1H3,(H,29,30)
InChIKeyWHSSPKJMHSINQB-UHFFFAOYSA-N
MW445.52 g/mol
LogP5.92
Rot. Bonds11

About 2-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]phenyl]acetic acid

2-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]phenyl]acetic acid (PubChem CID 18702001) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]phenyl]acetic acid
PubChem CID18702001
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC Name2-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]phenyl]acetic acid
SMILESCCCc1c(OCCCOc2ccc(CC(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIInChI=1S/C27H27NO5/c1-2-7-22-24(15-14-23-26(28-33-27(22)23)20-8-4-3-5-9-20)32-17-6-16-31-21-12-10-19(11-13-21)18-25(29)30/h3-5,8-15H,2,6-7,16-18H2,1H3,(H,29,30)
InChIKeyWHSSPKJMHSINQB-UHFFFAOYSA-N
XLogP5.92
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]phenyl]acetic acid (CID 18702001) is 2-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]phenyl]acetic acid is CCCc1c(OCCCOc2ccc(CC(=O)O)cc2)ccc2c(-c3ccccc3)noc12.
What is the InChIKey of 2-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]phenyl]acetic acid?
The InChIKey is WHSSPKJMHSINQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO5/c1-2-7-22-24(15-14-23-26(28-33-27(22)23)20-8-4-3-5-9-20)32-17-6-16-31-21-12-10-19(11-13-21)18-25(29)30/h3-5,8-15H,2,6-7,16-18H2,1H3,(H,29,30).
What are the key properties of 2-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]phenyl]acetic acid?
2-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]phenyl]acetic acid has a molecular weight of 445.52 g/mol, XLogP of 5.92, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]phenyl]acetic acid is sourced from PubChem (CID 18702001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).