(Z,2E)-2-[2-[2-[3-(trifluoromethyl)phenyl]benzo[e]indol-3-yl]ethylidene]pent-3-enoic acid

C26H20F3NO2 — CID 143214516

IUPAC(Z,2E)-2-[2-[2-[3-(trifluoromethyl)phenyl]benzo[e]indol-3-yl]ethylidene]pent-3-enoic acid
SMILESC/C=C\C(=C/Cn1c(-c2cccc(C(F)(F)F)c2)cc2c3ccccc3ccc21)C(=O)O
InChIInChI=1S/C26H20F3NO2/c1-2-6-18(25(31)32)13-14-30-23-12-11-17-7-3-4-10-21(17)22(23)16-24(30)19-8-5-9-20(15-19)26(27,28)29/h2-13,15-16H,14H2,1H3,(H,31,32)/b6-2-,18-13+
InChIKeyPABJQRPPXNJKCK-LBHVJIBQSA-N
MW435.45 g/mol
LogP7.07
Rot. Bonds5

About (Z,2E)-2-[2-[2-[3-(trifluoromethyl)phenyl]benzo[e]indol-3-yl]ethylidene]pent-3-enoic acid

(Z,2E)-2-[2-[2-[3-(trifluoromethyl)phenyl]benzo[e]indol-3-yl]ethylidene]pent-3-enoic acid (PubChem CID 143214516) has the molecular formula C26H20F3NO2 and a molecular weight of 435.45 g/mol. Its IUPAC name is (Z,2E)-2-[2-[2-[3-(trifluoromethyl)phenyl]benzo[e]indol-3-yl]ethylidene]pent-3-enoic acid.

Molecular Properties

Compound Name(Z,2E)-2-[2-[2-[3-(trifluoromethyl)phenyl]benzo[e]indol-3-yl]ethylidene]pent-3-enoic acid
PubChem CID143214516
Molecular FormulaC26H20F3NO2
Molecular Weight435.45 g/mol
Exact Mass435.14
IUPAC Name(Z,2E)-2-[2-[2-[3-(trifluoromethyl)phenyl]benzo[e]indol-3-yl]ethylidene]pent-3-enoic acid
SMILESC/C=C\C(=C/Cn1c(-c2cccc(C(F)(F)F)c2)cc2c3ccccc3ccc21)C(=O)O
InChIInChI=1S/C26H20F3NO2/c1-2-6-18(25(31)32)13-14-30-23-12-11-17-7-3-4-10-21(17)22(23)16-24(30)19-8-5-9-20(15-19)26(27,28)29/h2-13,15-16H,14H2,1H3,(H,31,32)/b6-2-,18-13+
InChIKeyPABJQRPPXNJKCK-LBHVJIBQSA-N
XLogP7.07
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.45
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(trifluoromethyl)phenyl]naphthalene-1-carbaldehyde
CID 175968223
3-[(E)-3-methyl-4-[(2-methylhydrazinyl)diazenyl]but-2-enyl]-2-phenylbenzo[e]indole
CID 143214731
2-[3-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
CID 15503234
2-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid
CID 68956846
2-[(2,4-dimethylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 66882876
1-ethyl-5-nitroso-2-[3-(trifluoromethyl)phenyl]indole
CID 174901786
1-ethyl-2-[3-(trifluoromethyl)phenyl]indol-5-amine
CID 118466537
1-ethyl-6-phenyl-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-one
CID 158368432
(2S)-N-hydroxy-2-[[2-[3-(trifluoromethyl)phenyl]naphthalen-1-yl]sulfamoyl]propanamide
CID 141328826
3-[[2-methyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]methyl]benzoic acid
CID 126292046
ethyl 2-[2-methyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]acetate
CID 126293032
1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrole-2-carbaldehyde
CID 28811541

Frequently Asked Questions

What is the IUPAC name of (Z,2E)-2-[2-[2-[3-(trifluoromethyl)phenyl]benzo[e]indol-3-yl]ethylidene]pent-3-enoic acid?
The IUPAC name of (Z,2E)-2-[2-[2-[3-(trifluoromethyl)phenyl]benzo[e]indol-3-yl]ethylidene]pent-3-enoic acid (CID 143214516) is (Z,2E)-2-[2-[2-[3-(trifluoromethyl)phenyl]benzo[e]indol-3-yl]ethylidene]pent-3-enoic acid.
What is the SMILES notation for (Z,2E)-2-[2-[2-[3-(trifluoromethyl)phenyl]benzo[e]indol-3-yl]ethylidene]pent-3-enoic acid?
The canonical SMILES for (Z,2E)-2-[2-[2-[3-(trifluoromethyl)phenyl]benzo[e]indol-3-yl]ethylidene]pent-3-enoic acid is C/C=C\C(=C/Cn1c(-c2cccc(C(F)(F)F)c2)cc2c3ccccc3ccc21)C(=O)O.
What is the InChIKey of (Z,2E)-2-[2-[2-[3-(trifluoromethyl)phenyl]benzo[e]indol-3-yl]ethylidene]pent-3-enoic acid?
The InChIKey is PABJQRPPXNJKCK-LBHVJIBQSA-N. The full InChI is InChI=1S/C26H20F3NO2/c1-2-6-18(25(31)32)13-14-30-23-12-11-17-7-3-4-10-21(17)22(23)16-24(30)19-8-5-9-20(15-19)26(27,28)29/h2-13,15-16H,14H2,1H3,(H,31,32)/b6-2-,18-13+.
What are the key properties of (Z,2E)-2-[2-[2-[3-(trifluoromethyl)phenyl]benzo[e]indol-3-yl]ethylidene]pent-3-enoic acid?
(Z,2E)-2-[2-[2-[3-(trifluoromethyl)phenyl]benzo[e]indol-3-yl]ethylidene]pent-3-enoic acid has a molecular weight of 435.45 g/mol, XLogP of 7.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-2-[2-[2-[3-(trifluoromethyl)phenyl]benzo[e]indol-3-yl]ethylidene]pent-3-enoic acid is sourced from PubChem (CID 143214516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).