3-[4-[3-(3-bromocarbazol-9-yl)propyl]phenyl]-2-ethoxypropanoic acid

C26H26BrNO3 — CID 18411728

IUPAC3-[4-[3-(3-bromocarbazol-9-yl)propyl]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(CCCn2c3ccccc3c3cc(Br)ccc32)cc1)C(=O)O
InChIInChI=1S/C26H26BrNO3/c1-2-31-25(26(29)30)16-19-11-9-18(10-12-19)6-5-15-28-23-8-4-3-7-21(23)22-17-20(27)13-14-24(22)28/h3-4,7-14,17,25H,2,5-6,15-16H2,1H3,(H,29,30)
InChIKeyUWDAUBQTNOMCFK-UHFFFAOYSA-N
MW480.40 g/mol
LogP6.22
Rot. Bonds9

About 3-[4-[3-(3-bromocarbazol-9-yl)propyl]phenyl]-2-ethoxypropanoic acid

3-[4-[3-(3-bromocarbazol-9-yl)propyl]phenyl]-2-ethoxypropanoic acid (PubChem CID 18411728) has the molecular formula C26H26BrNO3 and a molecular weight of 480.40 g/mol. Its IUPAC name is 3-[4-[3-(3-bromocarbazol-9-yl)propyl]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[3-(3-bromocarbazol-9-yl)propyl]phenyl]-2-ethoxypropanoic acid
PubChem CID18411728
Molecular FormulaC26H26BrNO3
Molecular Weight480.40 g/mol
Exact Mass479.11
IUPAC Name3-[4-[3-(3-bromocarbazol-9-yl)propyl]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(CCCn2c3ccccc3c3cc(Br)ccc32)cc1)C(=O)O
InChIInChI=1S/C26H26BrNO3/c1-2-31-25(26(29)30)16-19-11-9-18(10-12-19)6-5-15-28-23-8-4-3-7-21(23)22-17-20(27)13-14-24(22)28/h3-4,7-14,17,25H,2,5-6,15-16H2,1H3,(H,29,30)
InChIKeyUWDAUBQTNOMCFK-UHFFFAOYSA-N
XLogP6.22
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.40
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-[4-(3-carbazol-9-ylpropoxy)phenyl]-2-ethoxypropanoic acid
CID 70120871
2-ethoxy-3-phenylpropanoic acid
CID 54403311
2-ethoxy-3-[4-[3-(4-oxo-2H-1,3-benzothiazin-3-yl)propyl]phenyl]propanoic acid
CID 142631929
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
6-(2-bromo-9-oxoacridin-10-yl)hexanoic acid
CID 10194105
3-(4-bromophenyl)-2-butoxypropanoic acid
CID 133245447
[4-[3-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]propyl]phenyl]azanium chloride
CID 69426610
3-(4-chlorophenyl)-2-ethoxypropanoic acid
CID 84726078
2-ethoxy-3-(4-iodophenyl)propanoic acid
CID 133245448
4-(3-bromocarbazol-9-yl)butane-1,2-diol
CID 59926325
2-ethoxy-3-(4-methoxyphenyl)propanoic acid
CID 11183680
ethyl (2S)-2-ethoxy-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoate
CID 11729721

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(3-bromocarbazol-9-yl)propyl]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[3-(3-bromocarbazol-9-yl)propyl]phenyl]-2-ethoxypropanoic acid (CID 18411728) is 3-[4-[3-(3-bromocarbazol-9-yl)propyl]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[3-(3-bromocarbazol-9-yl)propyl]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[3-(3-bromocarbazol-9-yl)propyl]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(CCCn2c3ccccc3c3cc(Br)ccc32)cc1)C(=O)O.
What is the InChIKey of 3-[4-[3-(3-bromocarbazol-9-yl)propyl]phenyl]-2-ethoxypropanoic acid?
The InChIKey is UWDAUBQTNOMCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrNO3/c1-2-31-25(26(29)30)16-19-11-9-18(10-12-19)6-5-15-28-23-8-4-3-7-21(23)22-17-20(27)13-14-24(22)28/h3-4,7-14,17,25H,2,5-6,15-16H2,1H3,(H,29,30).
What are the key properties of 3-[4-[3-(3-bromocarbazol-9-yl)propyl]phenyl]-2-ethoxypropanoic acid?
3-[4-[3-(3-bromocarbazol-9-yl)propyl]phenyl]-2-ethoxypropanoic acid has a molecular weight of 480.40 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(3-bromocarbazol-9-yl)propyl]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 18411728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).