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

C28H29NO5 — CID 11753952

IUPAC2-[3-[4-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid
SMILESCCCc1c(OCCCCOc2cccc(CC(=O)O)c2)ccc2c(-c3ccccc3)noc12
InChIInChI=1S/C28H29NO5/c1-2-9-23-25(15-14-24-27(29-34-28(23)24)21-11-4-3-5-12-21)33-17-7-6-16-32-22-13-8-10-20(18-22)19-26(30)31/h3-5,8,10-15,18H,2,6-7,9,16-17,19H2,1H3,(H,30,31)
InChIKeySUBJAJAOVHMPAV-UHFFFAOYSA-N
MW459.54 g/mol
LogP6.31
Rot. Bonds12

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

2-[3-[4-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid (PubChem CID 11753952) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is 2-[3-[4-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid
PubChem CID11753952
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Name2-[3-[4-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid
SMILESCCCc1c(OCCCCOc2cccc(CC(=O)O)c2)ccc2c(-c3ccccc3)noc12
InChIInChI=1S/C28H29NO5/c1-2-9-23-25(15-14-24-27(29-34-28(23)24)21-11-4-3-5-12-21)33-17-7-6-16-32-22-13-8-10-20(18-22)19-26(30)31/h3-5,8,10-15,18H,2,6-7,9,16-17,19H2,1H3,(H,30,31)
InChIKeySUBJAJAOVHMPAV-UHFFFAOYSA-N
XLogP6.31
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 56.31
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-[3-[4-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid (CID 11753952) is 2-[3-[4-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid is CCCc1c(OCCCCOc2cccc(CC(=O)O)c2)ccc2c(-c3ccccc3)noc12.
What is the InChIKey of 2-[3-[4-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid?
The InChIKey is SUBJAJAOVHMPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO5/c1-2-9-23-25(15-14-24-27(29-34-28(23)24)21-11-4-3-5-12-21)33-17-7-6-16-32-22-13-8-10-20(18-22)19-26(30)31/h3-5,8,10-15,18H,2,6-7,9,16-17,19H2,1H3,(H,30,31).
What are the key properties of 2-[3-[4-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid?
2-[3-[4-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid has a molecular weight of 459.54 g/mol, XLogP of 6.31, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid is sourced from PubChem (CID 11753952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).