(E)-2-cyano-3-[2-fluoro-4-(9-hexylcarbazol-3-yl)phenyl]prop-2-enoic acid

C28H25FN2O2 — CID 132579391

IUPAC(E)-2-cyano-3-[2-fluoro-4-(9-hexylcarbazol-3-yl)phenyl]prop-2-enoic acid
SMILESCCCCCCn1c2ccccc2c2cc(-c3ccc(/C=C(\C#N)C(=O)O)c(F)c3)ccc21
InChIInChI=1S/C28H25FN2O2/c1-2-3-4-7-14-31-26-9-6-5-8-23(26)24-16-19(12-13-27(24)31)20-10-11-21(25(29)17-20)15-22(18-30)28(32)33/h5-6,8-13,15-17H,2-4,7,14H2,1H3,(H,32,33)/b22-15+
InChIKeyBYOUWTOPTJTCHZ-PXLXIMEGSA-N
MW440.52 g/mol
LogP7.17
Rot. Bonds8

About (E)-2-cyano-3-[2-fluoro-4-(9-hexylcarbazol-3-yl)phenyl]prop-2-enoic acid

(E)-2-cyano-3-[2-fluoro-4-(9-hexylcarbazol-3-yl)phenyl]prop-2-enoic acid (PubChem CID 132579391) has the molecular formula C28H25FN2O2 and a molecular weight of 440.52 g/mol. Its IUPAC name is (E)-2-cyano-3-[2-fluoro-4-(9-hexylcarbazol-3-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[2-fluoro-4-(9-hexylcarbazol-3-yl)phenyl]prop-2-enoic acid
PubChem CID132579391
Molecular FormulaC28H25FN2O2
Molecular Weight440.52 g/mol
Exact Mass440.19
IUPAC Name(E)-2-cyano-3-[2-fluoro-4-(9-hexylcarbazol-3-yl)phenyl]prop-2-enoic acid
SMILESCCCCCCn1c2ccccc2c2cc(-c3ccc(/C=C(\C#N)C(=O)O)c(F)c3)ccc21
InChIInChI=1S/C28H25FN2O2/c1-2-3-4-7-14-31-26-9-6-5-8-23(26)24-16-19(12-13-27(24)31)20-10-11-21(25(29)17-20)15-22(18-30)28(32)33/h5-6,8-13,15-17H,2-4,7,14H2,1H3,(H,32,33)/b22-15+
InChIKeyBYOUWTOPTJTCHZ-PXLXIMEGSA-N
XLogP7.17
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[5-[4-[5-[4-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]phenyl]-1-hexyl-2-(9-hexylcarbazol-3-yl)imidazol-4-yl]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 132838910
2-[(9-hexylcarbazol-3-yl)methylidene]propanedinitrile
CID 102047016
benzene;9-octylcarbazole
CID 175067369
2-(9-hexylcarbazol-3-yl)-3,4,5-triphenylcyclopenta-2,4-dien-1-one
CID 134884813
9-octyl-3-[5-(9-octylcarbazol-3-yl)-3-pyridinyl]carbazole
CID 122216627
(E)-2-cyano-3-[2-fluoro-4-[5-[7-(4-hexoxyphenyl)-10-hexylphenothiazin-3-yl]thiophen-2-yl]phenyl]prop-2-enoic acid
CID 142740086
9-hexadecylcarbazole
CID 4166588
9-docosylcarbazole
CID 10528568
(9-pentylcarbazol-3-yl)-phenylmethanone
CID 56651356
9-octyl-3-[5-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole
CID 134391330
(9-dodecylcarbazol-3-yl)methanol
CID 151995019
3-[5,8-dibromo-3-(9-hexylcarbazol-3-yl)quinoxalin-2-yl]-9-hexylcarbazole
CID 132603981

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[2-fluoro-4-(9-hexylcarbazol-3-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[2-fluoro-4-(9-hexylcarbazol-3-yl)phenyl]prop-2-enoic acid (CID 132579391) is (E)-2-cyano-3-[2-fluoro-4-(9-hexylcarbazol-3-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[2-fluoro-4-(9-hexylcarbazol-3-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[2-fluoro-4-(9-hexylcarbazol-3-yl)phenyl]prop-2-enoic acid is CCCCCCn1c2ccccc2c2cc(-c3ccc(/C=C(\C#N)C(=O)O)c(F)c3)ccc21.
What is the InChIKey of (E)-2-cyano-3-[2-fluoro-4-(9-hexylcarbazol-3-yl)phenyl]prop-2-enoic acid?
The InChIKey is BYOUWTOPTJTCHZ-PXLXIMEGSA-N. The full InChI is InChI=1S/C28H25FN2O2/c1-2-3-4-7-14-31-26-9-6-5-8-23(26)24-16-19(12-13-27(24)31)20-10-11-21(25(29)17-20)15-22(18-30)28(32)33/h5-6,8-13,15-17H,2-4,7,14H2,1H3,(H,32,33)/b22-15+.
What are the key properties of (E)-2-cyano-3-[2-fluoro-4-(9-hexylcarbazol-3-yl)phenyl]prop-2-enoic acid?
(E)-2-cyano-3-[2-fluoro-4-(9-hexylcarbazol-3-yl)phenyl]prop-2-enoic acid has a molecular weight of 440.52 g/mol, XLogP of 7.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[2-fluoro-4-(9-hexylcarbazol-3-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 132579391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).