2-[2-[4-[4-methyl-2-(1,2-oxazol-5-yl)phenoxy]butoxy]carbazol-9-yl]acetic acid

C28H26N2O5 — CID 23627288

IUPAC2-[2-[4-[4-methyl-2-(1,2-oxazol-5-yl)phenoxy]butoxy]carbazol-9-yl]acetic acid
SMILESCc1ccc(OCCCCOc2ccc3c4ccccc4n(CC(=O)O)c3c2)c(-c2ccno2)c1
InChIInChI=1S/C28H26N2O5/c1-19-8-11-26(23(16-19)27-12-13-29-35-27)34-15-5-4-14-33-20-9-10-22-21-6-2-3-7-24(21)30(18-28(31)32)25(22)17-20/h2-3,6-13,16-17H,4-5,14-15,18H2,1H3,(H,31,32)
InChIKeyOAZJCRBXXCJLOF-UHFFFAOYSA-N
MW470.53 g/mol
LogP6.08
Rot. Bonds10

About 2-[2-[4-[4-methyl-2-(1,2-oxazol-5-yl)phenoxy]butoxy]carbazol-9-yl]acetic acid

2-[2-[4-[4-methyl-2-(1,2-oxazol-5-yl)phenoxy]butoxy]carbazol-9-yl]acetic acid (PubChem CID 23627288) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is 2-[2-[4-[4-methyl-2-(1,2-oxazol-5-yl)phenoxy]butoxy]carbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[4-methyl-2-(1,2-oxazol-5-yl)phenoxy]butoxy]carbazol-9-yl]acetic acid
PubChem CID23627288
Molecular FormulaC28H26N2O5
Molecular Weight470.53 g/mol
Exact Mass470.18
IUPAC Name2-[2-[4-[4-methyl-2-(1,2-oxazol-5-yl)phenoxy]butoxy]carbazol-9-yl]acetic acid
SMILESCc1ccc(OCCCCOc2ccc3c4ccccc4n(CC(=O)O)c3c2)c(-c2ccno2)c1
InChIInChI=1S/C28H26N2O5/c1-19-8-11-26(23(16-19)27-12-13-29-35-27)34-15-5-4-14-33-20-9-10-22-21-6-2-3-7-24(21)30(18-28(31)32)25(22)17-20/h2-3,6-13,16-17H,4-5,14-15,18H2,1H3,(H,31,32)
InChIKeyOAZJCRBXXCJLOF-UHFFFAOYSA-N
XLogP6.08
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 56.08
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 2-[2-[4-[4-methyl-2-(1,2-oxazol-5-yl)phenoxy]butoxy]carbazol-9-yl]acetic acid?
The IUPAC name of 2-[2-[4-[4-methyl-2-(1,2-oxazol-5-yl)phenoxy]butoxy]carbazol-9-yl]acetic acid (CID 23627288) is 2-[2-[4-[4-methyl-2-(1,2-oxazol-5-yl)phenoxy]butoxy]carbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-[4-methyl-2-(1,2-oxazol-5-yl)phenoxy]butoxy]carbazol-9-yl]acetic acid?
The canonical SMILES for 2-[2-[4-[4-methyl-2-(1,2-oxazol-5-yl)phenoxy]butoxy]carbazol-9-yl]acetic acid is Cc1ccc(OCCCCOc2ccc3c4ccccc4n(CC(=O)O)c3c2)c(-c2ccno2)c1.
What is the InChIKey of 2-[2-[4-[4-methyl-2-(1,2-oxazol-5-yl)phenoxy]butoxy]carbazol-9-yl]acetic acid?
The InChIKey is OAZJCRBXXCJLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5/c1-19-8-11-26(23(16-19)27-12-13-29-35-27)34-15-5-4-14-33-20-9-10-22-21-6-2-3-7-24(21)30(18-28(31)32)25(22)17-20/h2-3,6-13,16-17H,4-5,14-15,18H2,1H3,(H,31,32).
What are the key properties of 2-[2-[4-[4-methyl-2-(1,2-oxazol-5-yl)phenoxy]butoxy]carbazol-9-yl]acetic acid?
2-[2-[4-[4-methyl-2-(1,2-oxazol-5-yl)phenoxy]butoxy]carbazol-9-yl]acetic acid has a molecular weight of 470.53 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-methyl-2-(1,2-oxazol-5-yl)phenoxy]butoxy]carbazol-9-yl]acetic acid is sourced from PubChem (CID 23627288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).