2-cyano-3-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]prop-2-enoic acid

C33H44N2O2 — CID 70975594

IUPAC2-cyano-3-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]prop-2-enoic acid
SMILESCCCCN(CCCC)c1ccc2c(c1)C(CCCC)(CCCC)c1cc(C=C(C#N)C(=O)O)ccc1-2
InChIInChI=1S/C33H44N2O2/c1-5-9-17-33(18-10-6-2)30-22-25(21-26(24-34)32(36)37)13-15-28(30)29-16-14-27(23-31(29)33)35(19-11-7-3)20-12-8-4/h13-16,21-23H,5-12,17-20H2,1-4H3,(H,36,37)
InChIKeyXZAHAFSFRHNWFI-UHFFFAOYSA-N
MW500.73 g/mol
LogP8.73
Rot. Bonds15

About 2-cyano-3-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]prop-2-enoic acid

2-cyano-3-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]prop-2-enoic acid (PubChem CID 70975594) has the molecular formula C33H44N2O2 and a molecular weight of 500.73 g/mol. Its IUPAC name is 2-cyano-3-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]prop-2-enoic acid
PubChem CID70975594
Molecular FormulaC33H44N2O2
Molecular Weight500.73 g/mol
Exact Mass500.34
IUPAC Name2-cyano-3-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]prop-2-enoic acid
SMILESCCCCN(CCCC)c1ccc2c(c1)C(CCCC)(CCCC)c1cc(C=C(C#N)C(=O)O)ccc1-2
InChIInChI=1S/C33H44N2O2/c1-5-9-17-33(18-10-6-2)30-22-25(21-26(24-34)32(36)37)13-15-28(30)29-16-14-27(23-31(29)33)35(19-11-7-3)20-12-8-4/h13-16,21-23H,5-12,17-20H2,1-4H3,(H,36,37)
InChIKeyXZAHAFSFRHNWFI-UHFFFAOYSA-N
XLogP8.73
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.73
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]prop-2-enoic acid?
The IUPAC name of 2-cyano-3-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]prop-2-enoic acid (CID 70975594) is 2-cyano-3-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]prop-2-enoic acid is CCCCN(CCCC)c1ccc2c(c1)C(CCCC)(CCCC)c1cc(C=C(C#N)C(=O)O)ccc1-2.
What is the InChIKey of 2-cyano-3-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]prop-2-enoic acid?
The InChIKey is XZAHAFSFRHNWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O2/c1-5-9-17-33(18-10-6-2)30-22-25(21-26(24-34)32(36)37)13-15-28(30)29-16-14-27(23-31(29)33)35(19-11-7-3)20-12-8-4/h13-16,21-23H,5-12,17-20H2,1-4H3,(H,36,37).
What are the key properties of 2-cyano-3-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]prop-2-enoic acid?
2-cyano-3-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]prop-2-enoic acid has a molecular weight of 500.73 g/mol, XLogP of 8.73, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]prop-2-enoic acid is sourced from PubChem (CID 70975594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).