4-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-7-yl)oxy]butanoic acid

C24H21NO4 — CID 152956294

IUPAC4-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-7-yl)oxy]butanoic acid
SMILESCC1(C)C2=C(C(=O)c3cc(OCCCC(=O)O)ccc31)c1ccc(C#N)cc1C2
InChIInChI=1S/C24H21NO4/c1-24(2)19-8-6-16(29-9-3-4-21(26)27)12-18(19)23(28)22-17-7-5-14(13-25)10-15(17)11-20(22)24/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,26,27)
InChIKeyUPRQQDBNTBGHOT-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.29
Rot. Bonds5

About 4-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-7-yl)oxy]butanoic acid

4-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-7-yl)oxy]butanoic acid (PubChem CID 152956294) has the molecular formula C24H21NO4 and a molecular weight of 387.44 g/mol. Its IUPAC name is 4-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-7-yl)oxy]butanoic acid.

Molecular Properties

Compound Name4-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-7-yl)oxy]butanoic acid
PubChem CID152956294
Molecular FormulaC24H21NO4
Molecular Weight387.44 g/mol
Exact Mass387.15
IUPAC Name4-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-7-yl)oxy]butanoic acid
SMILESCC1(C)C2=C(C(=O)c3cc(OCCCC(=O)O)ccc31)c1ccc(C#N)cc1C2
InChIInChI=1S/C24H21NO4/c1-24(2)19-8-6-16(29-9-3-4-21(26)27)12-18(19)23(28)22-17-7-5-14(13-25)10-15(17)11-20(22)24/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,26,27)
InChIKeyUPRQQDBNTBGHOT-UHFFFAOYSA-N
XLogP4.29
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.29
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

5-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-7-yl)oxy]pentanoic acid
CID 146832312
8-[2-(diethylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 149226196
8-[2-(tert-butylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 153235398
2-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-8-yl)oxy]-N-(2-hydroxyethyl)acetamide
CID 146739104
10,10-dimethyl-5-oxo-8-(pyridin-4-ylmethoxy)-11H-benzo[b]fluorene-2-carbonitrile
CID 147262680
10,10-dimethyl-5-oxo-8-[2-(3-oxopiperazin-1-yl)ethoxy]-11H-benzo[b]fluorene-2-carbonitrile
CID 160826592
(7-chloro-2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-8-yl) trifluoromethanesulfonate
CID 149211222
7-ethynyl-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 159784155
3-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)oxy]ethoxy]propanoic acid
CID 66835027
8-[4-(2-methoxyethyl)piperazine-1-carbonyl]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 159422328
8-(4-cyclobutylpiperazin-1-yl)-7-(2-methoxyethoxy)-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 147139191
2-cyano-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-7-sulfinate;2-methylpropane
CID 167657843

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-7-yl)oxy]butanoic acid?
The IUPAC name of 4-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-7-yl)oxy]butanoic acid (CID 152956294) is 4-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-7-yl)oxy]butanoic acid.
What is the SMILES notation for 4-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-7-yl)oxy]butanoic acid?
The canonical SMILES for 4-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-7-yl)oxy]butanoic acid is CC1(C)C2=C(C(=O)c3cc(OCCCC(=O)O)ccc31)c1ccc(C#N)cc1C2.
What is the InChIKey of 4-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-7-yl)oxy]butanoic acid?
The InChIKey is UPRQQDBNTBGHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO4/c1-24(2)19-8-6-16(29-9-3-4-21(26)27)12-18(19)23(28)22-17-7-5-14(13-25)10-15(17)11-20(22)24/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,26,27).
What are the key properties of 4-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-7-yl)oxy]butanoic acid?
4-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-7-yl)oxy]butanoic acid has a molecular weight of 387.44 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-7-yl)oxy]butanoic acid is sourced from PubChem (CID 152956294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).