5-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-7-yl)oxy]pentanoic acid

C25H23NO4 — CID 146832312

IUPAC5-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-7-yl)oxy]pentanoic acid
SMILESCC1(C)C2=C(C(=O)c3cc(OCCCCC(=O)O)ccc31)c1ccc(C#N)cc1C2
InChIInChI=1S/C25H23NO4/c1-25(2)20-9-7-17(30-10-4-3-5-22(27)28)13-19(20)24(29)23-18-8-6-15(14-26)11-16(18)12-21(23)25/h6-9,11,13H,3-5,10,12H2,1-2H3,(H,27,28)
InChIKeySELCUEIGUUPPGX-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.68
Rot. Bonds6

About 5-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-7-yl)oxy]pentanoic acid

5-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-7-yl)oxy]pentanoic acid (PubChem CID 146832312) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is 5-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-7-yl)oxy]pentanoic acid.

Molecular Properties

Compound Name5-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-7-yl)oxy]pentanoic acid
PubChem CID146832312
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Name5-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-7-yl)oxy]pentanoic acid
SMILESCC1(C)C2=C(C(=O)c3cc(OCCCCC(=O)O)ccc31)c1ccc(C#N)cc1C2
InChIInChI=1S/C25H23NO4/c1-25(2)20-9-7-17(30-10-4-3-5-22(27)28)13-19(20)24(29)23-18-8-6-15(14-26)11-16(18)12-21(23)25/h6-9,11,13H,3-5,10,12H2,1-2H3,(H,27,28)
InChIKeySELCUEIGUUPPGX-UHFFFAOYSA-N
XLogP4.68
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.68
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 5-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-7-yl)oxy]pentanoic acid?
The IUPAC name of 5-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-7-yl)oxy]pentanoic acid (CID 146832312) is 5-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-7-yl)oxy]pentanoic acid.
What is the SMILES notation for 5-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-7-yl)oxy]pentanoic acid?
The canonical SMILES for 5-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-7-yl)oxy]pentanoic acid is CC1(C)C2=C(C(=O)c3cc(OCCCCC(=O)O)ccc31)c1ccc(C#N)cc1C2.
What is the InChIKey of 5-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-7-yl)oxy]pentanoic acid?
The InChIKey is SELCUEIGUUPPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4/c1-25(2)20-9-7-17(30-10-4-3-5-22(27)28)13-19(20)24(29)23-18-8-6-15(14-26)11-16(18)12-21(23)25/h6-9,11,13H,3-5,10,12H2,1-2H3,(H,27,28).
What are the key properties of 5-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-7-yl)oxy]pentanoic acid?
5-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-7-yl)oxy]pentanoic acid has a molecular weight of 401.46 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-7-yl)oxy]pentanoic acid is sourced from PubChem (CID 146832312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).