3-[4-(3-carbazol-9-ylpropyl)phenyl]-2-ethoxypropanoic acid

C26H27NO3 — CID 18411690

IUPAC3-[4-(3-carbazol-9-ylpropyl)phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(CCCn2c3ccccc3c3ccccc32)cc1)C(=O)O
InChIInChI=1S/C26H27NO3/c1-2-30-25(26(28)29)18-20-15-13-19(14-16-20)8-7-17-27-23-11-5-3-9-21(23)22-10-4-6-12-24(22)27/h3-6,9-16,25H,2,7-8,17-18H2,1H3,(H,28,29)
InChIKeyVCDGZKFVCNXVEY-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.46
Rot. Bonds9

About 3-[4-(3-carbazol-9-ylpropyl)phenyl]-2-ethoxypropanoic acid

3-[4-(3-carbazol-9-ylpropyl)phenyl]-2-ethoxypropanoic acid (PubChem CID 18411690) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-[4-(3-carbazol-9-ylpropyl)phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-(3-carbazol-9-ylpropyl)phenyl]-2-ethoxypropanoic acid
PubChem CID18411690
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name3-[4-(3-carbazol-9-ylpropyl)phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(CCCn2c3ccccc3c3ccccc32)cc1)C(=O)O
InChIInChI=1S/C26H27NO3/c1-2-30-25(26(28)29)18-20-15-13-19(14-16-20)8-7-17-27-23-11-5-3-9-21(23)22-10-4-6-12-24(22)27/h3-6,9-16,25H,2,7-8,17-18H2,1H3,(H,28,29)
InChIKeyVCDGZKFVCNXVEY-UHFFFAOYSA-N
XLogP5.46
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-carbazol-9-ylpropyl)phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-(3-carbazol-9-ylpropyl)phenyl]-2-ethoxypropanoic acid (CID 18411690) is 3-[4-(3-carbazol-9-ylpropyl)phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-(3-carbazol-9-ylpropyl)phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-(3-carbazol-9-ylpropyl)phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(CCCn2c3ccccc3c3ccccc32)cc1)C(=O)O.
What is the InChIKey of 3-[4-(3-carbazol-9-ylpropyl)phenyl]-2-ethoxypropanoic acid?
The InChIKey is VCDGZKFVCNXVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3/c1-2-30-25(26(28)29)18-20-15-13-19(14-16-20)8-7-17-27-23-11-5-3-9-21(23)22-10-4-6-12-24(22)27/h3-6,9-16,25H,2,7-8,17-18H2,1H3,(H,28,29).
What are the key properties of 3-[4-(3-carbazol-9-ylpropyl)phenyl]-2-ethoxypropanoic acid?
3-[4-(3-carbazol-9-ylpropyl)phenyl]-2-ethoxypropanoic acid has a molecular weight of 401.51 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-carbazol-9-ylpropyl)phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 18411690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).