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

C33H44N2O2 — CID 70975593

IUPAC(Z)-2-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)/b26-21-
InChIKeyXZAHAFSFRHNWFI-QLYXXIJNSA-N
MW500.73 g/mol
LogP8.73
Rot. Bonds15

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

(Z)-2-cyano-3-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]prop-2-enoic acid (PubChem CID 70975593) has the molecular formula C33H44N2O2 and a molecular weight of 500.73 g/mol. Its IUPAC name is (Z)-2-cyano-3-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-cyano-3-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]prop-2-enoic acid
PubChem CID70975593
Molecular FormulaC33H44N2O2
Molecular Weight500.73 g/mol
Exact Mass500.34
IUPAC Name(Z)-2-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)/b26-21-
InChIKeyXZAHAFSFRHNWFI-QLYXXIJNSA-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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Related Compounds

2-cyano-3-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]prop-2-enoic acid
CID 70975594
(Z)-3-[4-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]phenyl]-2-isocyanoprop-2-enoic acid
CID 58239561
(E)-3-[17,34-bis(4-methylphenyl)-7,7,24,24-tetraoctyl-17,34-bis(4-octylphenyl)-27-[4-(N-phenylanilino)phenyl]-10-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaenyl]-2-cyanoprop-2-enoic acid
CID 134460992
2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid;N,N-dibutylbutan-1-amine
CID 173051232
2-cyano-3-[4-[2-[5-[2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-2,6-difluorophenyl]prop-2-enoic acid
CID 76563698
(Z)-2-cyano-3-[4-[(E)-2-[4-[(E)-2-[7-(dibutylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid
CID 139577698
(Z)-3-[5-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;N,N,9,9-tetrabutyl-7-[4-[(Z)-2-isocyanoprop-1-enyl]phenyl]fluoren-2-amine
CID 158749313
2-[[4,4-dibutyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]propanedinitrile
CID 138500682
9,9-dibutyl-7-[(E)-2-[4-[(E)-2-(9,9-dibutylfluoren-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylfluoren-2-amine
CID 101407197
9,9-didecyl-7-(N-phenylanilino)fluorene-2-carbaldehyde
CID 22723475
3-[4-[bis(prop-2-enyl)amino]phenyl]-2-cyanoprop-2-enoic acid
CID 78145372
(Z)-2-cyano-3-[4-[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]-2-ethoxycarbonylthieno[2,3-c]thiophen-6-yl]prop-2-enoic acid
CID 177424882

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]prop-2-enoic acid?
The IUPAC name of (Z)-2-cyano-3-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]prop-2-enoic acid (CID 70975593) is (Z)-2-cyano-3-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-cyano-3-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-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 (Z)-2-cyano-3-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]prop-2-enoic acid?
The InChIKey is XZAHAFSFRHNWFI-QLYXXIJNSA-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)/b26-21-.
What are the key properties of (Z)-2-cyano-3-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]prop-2-enoic acid?
(Z)-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 (Z)-2-cyano-3-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]prop-2-enoic acid is sourced from PubChem (CID 70975593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).