2-[2-[3-(3-propan-2-ylphenoxy)propoxy]carbazol-9-yl]acetic acid

C26H27NO4 — CID 58948685

IUPAC2-[2-[3-(3-propan-2-ylphenoxy)propoxy]carbazol-9-yl]acetic acid
SMILESCC(C)c1cccc(OCCCOc2ccc3c4ccccc4n(CC(=O)O)c3c2)c1
InChIInChI=1S/C26H27NO4/c1-18(2)19-7-5-8-20(15-19)30-13-6-14-31-21-11-12-23-22-9-3-4-10-24(22)27(17-26(28)29)25(23)16-21/h3-5,7-12,15-16,18H,6,13-14,17H2,1-2H3,(H,28,29)
InChIKeyYYGNWMCXYAXGRD-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.85
Rot. Bonds9

About 2-[2-[3-(3-propan-2-ylphenoxy)propoxy]carbazol-9-yl]acetic acid

2-[2-[3-(3-propan-2-ylphenoxy)propoxy]carbazol-9-yl]acetic acid (PubChem CID 58948685) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[2-[3-(3-propan-2-ylphenoxy)propoxy]carbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(3-propan-2-ylphenoxy)propoxy]carbazol-9-yl]acetic acid
PubChem CID58948685
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name2-[2-[3-(3-propan-2-ylphenoxy)propoxy]carbazol-9-yl]acetic acid
SMILESCC(C)c1cccc(OCCCOc2ccc3c4ccccc4n(CC(=O)O)c3c2)c1
InChIInChI=1S/C26H27NO4/c1-18(2)19-7-5-8-20(15-19)30-13-6-14-31-21-11-12-23-22-9-3-4-10-24(22)27(17-26(28)29)25(23)16-21/h3-5,7-12,15-16,18H,6,13-14,17H2,1-2H3,(H,28,29)
InChIKeyYYGNWMCXYAXGRD-UHFFFAOYSA-N
XLogP5.85
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-(3-propan-2-ylphenoxy)propoxy]carbazol-9-yl]acetic acid?
The IUPAC name of 2-[2-[3-(3-propan-2-ylphenoxy)propoxy]carbazol-9-yl]acetic acid (CID 58948685) is 2-[2-[3-(3-propan-2-ylphenoxy)propoxy]carbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-(3-propan-2-ylphenoxy)propoxy]carbazol-9-yl]acetic acid?
The canonical SMILES for 2-[2-[3-(3-propan-2-ylphenoxy)propoxy]carbazol-9-yl]acetic acid is CC(C)c1cccc(OCCCOc2ccc3c4ccccc4n(CC(=O)O)c3c2)c1.
What is the InChIKey of 2-[2-[3-(3-propan-2-ylphenoxy)propoxy]carbazol-9-yl]acetic acid?
The InChIKey is YYGNWMCXYAXGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4/c1-18(2)19-7-5-8-20(15-19)30-13-6-14-31-21-11-12-23-22-9-3-4-10-24(22)27(17-26(28)29)25(23)16-21/h3-5,7-12,15-16,18H,6,13-14,17H2,1-2H3,(H,28,29).
What are the key properties of 2-[2-[3-(3-propan-2-ylphenoxy)propoxy]carbazol-9-yl]acetic acid?
2-[2-[3-(3-propan-2-ylphenoxy)propoxy]carbazol-9-yl]acetic acid has a molecular weight of 417.51 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(3-propan-2-ylphenoxy)propoxy]carbazol-9-yl]acetic acid is sourced from PubChem (CID 58948685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).