3-[2-[4-(3-acetamidophenoxy)butoxy]carbazol-9-yl]propanoic acid;3-[2-[4-(3-hydroxy-5-methoxyphenoxy)butoxy]carbazol-9-yl]propanoic acid

C53H55N3O11 — CID 87814105

IUPAC3-[2-[4-(3-acetamidophenoxy)butoxy]carbazol-9-yl]propanoic acid;3-[2-[4-(3-hydroxy-5-methoxyphenoxy)butoxy]carbazol-9-yl]propanoic acid
SMILESCC(=O)Nc1cccc(OCCCCOc2ccc3c4ccccc4n(CCC(=O)O)c3c2)c1.COc1cc(O)cc(OCCCCOc2ccc3c4ccccc4n(CCC(=O)O)c3c2)c1
InChIInChI=1S/C27H28N2O5.C26H27NO6/c1-19(30)28-20-7-6-8-21(17-20)33-15-4-5-16-34-22-11-12-24-23-9-2-3-10-25(23)29(26(24)18-22)14-13-27(31)32;1-31-20-14-18(28)15-21(16-20)33-13-5-4-12-32-19-8-9-23-22-6-2-3-7-24(22)27(25(23)17-19)11-10-26(29)30/h2-3,6-12,17-18H,4-5,13-16H2,1H3,(H,28,30)(H,31,32);2-3,6-9,14-17,28H,4-5,10-13H2,1H3,(H,29,30)
InChIKeyWOQJWDBGPBSQQN-UHFFFAOYSA-N
MW910.03 g/mol
LogP10.69
Rot. Bonds22

About 3-[2-[4-(3-acetamidophenoxy)butoxy]carbazol-9-yl]propanoic acid;3-[2-[4-(3-hydroxy-5-methoxyphenoxy)butoxy]carbazol-9-yl]propanoic acid

3-[2-[4-(3-acetamidophenoxy)butoxy]carbazol-9-yl]propanoic acid;3-[2-[4-(3-hydroxy-5-methoxyphenoxy)butoxy]carbazol-9-yl]propanoic acid (PubChem CID 87814105) has the molecular formula C53H55N3O11 and a molecular weight of 910.03 g/mol. Its IUPAC name is 3-[2-[4-(3-acetamidophenoxy)butoxy]carbazol-9-yl]propanoic acid;3-[2-[4-(3-hydroxy-5-methoxyphenoxy)butoxy]carbazol-9-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-(3-acetamidophenoxy)butoxy]carbazol-9-yl]propanoic acid;3-[2-[4-(3-hydroxy-5-methoxyphenoxy)butoxy]carbazol-9-yl]propanoic acid
PubChem CID87814105
Molecular FormulaC53H55N3O11
Molecular Weight910.03 g/mol
Exact Mass909.38
IUPAC Name3-[2-[4-(3-acetamidophenoxy)butoxy]carbazol-9-yl]propanoic acid;3-[2-[4-(3-hydroxy-5-methoxyphenoxy)butoxy]carbazol-9-yl]propanoic acid
SMILESCC(=O)Nc1cccc(OCCCCOc2ccc3c4ccccc4n(CCC(=O)O)c3c2)c1.COc1cc(O)cc(OCCCCOc2ccc3c4ccccc4n(CCC(=O)O)c3c2)c1
InChIInChI=1S/C27H28N2O5.C26H27NO6/c1-19(30)28-20-7-6-8-21(17-20)33-15-4-5-16-34-22-11-12-24-23-9-2-3-10-25(23)29(26(24)18-22)14-13-27(31)32;1-31-20-14-18(28)15-21(16-20)33-13-5-4-12-32-19-8-9-23-22-6-2-3-7-24(22)27(25(23)17-19)11-10-26(29)30/h2-3,6-12,17-18H,4-5,13-16H2,1H3,(H,28,30)(H,31,32);2-3,6-9,14-17,28H,4-5,10-13H2,1H3,(H,29,30)
InChIKeyWOQJWDBGPBSQQN-UHFFFAOYSA-N
XLogP10.69
TPSA179.94 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.03
LogP ≤ 510.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[2-[4-(3-acetamidophenoxy)butoxy]carbazol-9-yl]propanoic acid;3-[2-[4-(3-hydroxy-5-methoxyphenoxy)butoxy]carbazol-9-yl]propanoic acid with MolForge

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Related Compounds

2-[2-[4-(6-methoxynaphthalen-2-yl)oxybutoxy]carbazol-9-yl]acetic acid
CID 23627235
9-(2-methoxyethyl)-N-(3-methoxyphenyl)carbazole-2-carboxamide
CID 90731870
methyl 3-[4-[9-(3-ethoxy-3-oxopropyl)carbazol-2-yl]oxybutoxy]benzoate
CID 69332805
2-[2-[3-(2-acetamidophenoxy)propoxy]carbazol-9-yl]acetic acid
CID 58948678
2-[2-(5-phenoxypentoxy)carbazol-9-yl]acetic acid
CID 58948689
2-[2-[3-[3-(dimethylamino)phenoxy]propoxy]carbazol-9-yl]acetic acid
CID 58948620
9-octadecyl-2-octoxycarbazole
CID 15163807
2-dodecoxy-9-dodecylcarbazole
CID 15163810
2-octoxy-9-octylcarbazole
CID 15163804
2-[2-[5-(3-propan-2-ylphenoxy)pentoxy]carbazol-9-yl]acetic acid
CID 58948638
N-[3-(4-oxopentoxy)phenyl]acetamide
CID 62030070
2-[2-[5-(4-methylphenoxy)pentoxy]carbazol-9-yl]acetic acid
CID 58948597

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3-acetamidophenoxy)butoxy]carbazol-9-yl]propanoic acid;3-[2-[4-(3-hydroxy-5-methoxyphenoxy)butoxy]carbazol-9-yl]propanoic acid?
The IUPAC name of 3-[2-[4-(3-acetamidophenoxy)butoxy]carbazol-9-yl]propanoic acid;3-[2-[4-(3-hydroxy-5-methoxyphenoxy)butoxy]carbazol-9-yl]propanoic acid (CID 87814105) is 3-[2-[4-(3-acetamidophenoxy)butoxy]carbazol-9-yl]propanoic acid;3-[2-[4-(3-hydroxy-5-methoxyphenoxy)butoxy]carbazol-9-yl]propanoic acid.
What is the SMILES notation for 3-[2-[4-(3-acetamidophenoxy)butoxy]carbazol-9-yl]propanoic acid;3-[2-[4-(3-hydroxy-5-methoxyphenoxy)butoxy]carbazol-9-yl]propanoic acid?
The canonical SMILES for 3-[2-[4-(3-acetamidophenoxy)butoxy]carbazol-9-yl]propanoic acid;3-[2-[4-(3-hydroxy-5-methoxyphenoxy)butoxy]carbazol-9-yl]propanoic acid is CC(=O)Nc1cccc(OCCCCOc2ccc3c4ccccc4n(CCC(=O)O)c3c2)c1.COc1cc(O)cc(OCCCCOc2ccc3c4ccccc4n(CCC(=O)O)c3c2)c1.
What is the InChIKey of 3-[2-[4-(3-acetamidophenoxy)butoxy]carbazol-9-yl]propanoic acid;3-[2-[4-(3-hydroxy-5-methoxyphenoxy)butoxy]carbazol-9-yl]propanoic acid?
The InChIKey is WOQJWDBGPBSQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5.C26H27NO6/c1-19(30)28-20-7-6-8-21(17-20)33-15-4-5-16-34-22-11-12-24-23-9-2-3-10-25(23)29(26(24)18-22)14-13-27(31)32;1-31-20-14-18(28)15-21(16-20)33-13-5-4-12-32-19-8-9-23-22-6-2-3-7-24(22)27(25(23)17-19)11-10-26(29)30/h2-3,6-12,17-18H,4-5,13-16H2,1H3,(H,28,30)(H,31,32);2-3,6-9,14-17,28H,4-5,10-13H2,1H3,(H,29,30).
What are the key properties of 3-[2-[4-(3-acetamidophenoxy)butoxy]carbazol-9-yl]propanoic acid;3-[2-[4-(3-hydroxy-5-methoxyphenoxy)butoxy]carbazol-9-yl]propanoic acid?
3-[2-[4-(3-acetamidophenoxy)butoxy]carbazol-9-yl]propanoic acid;3-[2-[4-(3-hydroxy-5-methoxyphenoxy)butoxy]carbazol-9-yl]propanoic acid has a molecular weight of 910.03 g/mol, XLogP of 10.69, 22 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(3-acetamidophenoxy)butoxy]carbazol-9-yl]propanoic acid;3-[2-[4-(3-hydroxy-5-methoxyphenoxy)butoxy]carbazol-9-yl]propanoic acid is sourced from PubChem (CID 87814105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).