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

C26H27NO4 — CID 70120871

IUPAC(2S)-3-[4-(3-carbazol-9-ylpropoxy)phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OCCCn2c3ccccc3c3ccccc32)cc1)C(=O)O
InChIInChI=1S/C26H27NO4/c1-2-30-25(26(28)29)18-19-12-14-20(15-13-19)31-17-7-16-27-23-10-5-3-8-21(23)22-9-4-6-11-24(22)27/h3-6,8-15,25H,2,7,16-18H2,1H3,(H,28,29)/t25-/m0/s1
InChIKeyORMIFAQTQPWPSB-VWLOTQADSA-N
MW417.51 g/mol
LogP5.30
Rot. Bonds10

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

(2S)-3-[4-(3-carbazol-9-ylpropoxy)phenyl]-2-ethoxypropanoic acid (PubChem CID 70120871) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is (2S)-3-[4-(3-carbazol-9-ylpropoxy)phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(3-carbazol-9-ylpropoxy)phenyl]-2-ethoxypropanoic acid
PubChem CID70120871
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name(2S)-3-[4-(3-carbazol-9-ylpropoxy)phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OCCCn2c3ccccc3c3ccccc32)cc1)C(=O)O
InChIInChI=1S/C26H27NO4/c1-2-30-25(26(28)29)18-19-12-14-20(15-13-19)31-17-7-16-27-23-10-5-3-8-21(23)22-9-4-6-11-24(22)27/h3-6,8-15,25H,2,7,16-18H2,1H3,(H,28,29)/t25-/m0/s1
InChIKeyORMIFAQTQPWPSB-VWLOTQADSA-N
XLogP5.30
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.30
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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Related Compounds

3-[4-[3-(3-bromocarbazol-9-yl)propyl]phenyl]-2-ethoxypropanoic acid
CID 18411728
3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 141125255
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
ethyl (2S)-2-ethoxy-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoate
CID 11729721
2-ethoxy-3-[4-(2-phenylmethoxyethoxy)phenyl]propanoic acid
CID 69176081
(2S)-2-ethoxy-3-[4-[2-(2-ethyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoic acid
CID 58632295
[4-[3-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]propyl]phenyl]azanium chloride
CID 69426610
2-ethoxy-3-[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid
CID 141125240
lithium;2-ethoxy-3-[4-[2-(2-ethyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]propanoic acid;hydride
CID 173233745
(2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
CID 58822722
2-ethoxy-3-phenylpropanoic acid
CID 54403311
2-ethoxy-3-[4-[2-[ethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22230787

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(3-carbazol-9-ylpropoxy)phenyl]-2-ethoxypropanoic acid?
The IUPAC name of (2S)-3-[4-(3-carbazol-9-ylpropoxy)phenyl]-2-ethoxypropanoic acid (CID 70120871) is (2S)-3-[4-(3-carbazol-9-ylpropoxy)phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-(3-carbazol-9-ylpropoxy)phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-(3-carbazol-9-ylpropoxy)phenyl]-2-ethoxypropanoic acid is CCO[C@@H](Cc1ccc(OCCCn2c3ccccc3c3ccccc32)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-(3-carbazol-9-ylpropoxy)phenyl]-2-ethoxypropanoic acid?
The InChIKey is ORMIFAQTQPWPSB-VWLOTQADSA-N. The full InChI is InChI=1S/C26H27NO4/c1-2-30-25(26(28)29)18-19-12-14-20(15-13-19)31-17-7-16-27-23-10-5-3-8-21(23)22-9-4-6-11-24(22)27/h3-6,8-15,25H,2,7,16-18H2,1H3,(H,28,29)/t25-/m0/s1.
What are the key properties of (2S)-3-[4-(3-carbazol-9-ylpropoxy)phenyl]-2-ethoxypropanoic acid?
(2S)-3-[4-(3-carbazol-9-ylpropoxy)phenyl]-2-ethoxypropanoic acid has a molecular weight of 417.51 g/mol, XLogP of 5.30, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(3-carbazol-9-ylpropoxy)phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 70120871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).