7-[(2E,4Z)-2-ethynyl-5-piperidin-1-yl-4-(trifluoromethyl)hexa-2,4-dienoxy]-2H-chromene-3-carbaldehyde

C24H24F3NO3 — CID 162544025

IUPAC7-[(2E,4Z)-2-ethynyl-5-piperidin-1-yl-4-(trifluoromethyl)hexa-2,4-dienoxy]-2H-chromene-3-carbaldehyde
SMILESC#C/C(=C\C(=C(/C)N1CCCCC1)C(F)(F)F)COc1ccc2c(c1)OCC(C=O)=C2
InChIInChI=1S/C24H24F3NO3/c1-3-18(12-22(24(25,26)27)17(2)28-9-5-4-6-10-28)15-30-21-8-7-20-11-19(14-29)16-31-23(20)13-21/h1,7-8,11-14H,4-6,9-10,15-16H2,2H3/b18-12+,22-17-
InChIKeyWGZLAKMEWKQVDS-JPTVTEEHSA-N
MW431.45 g/mol
LogP4.92
Rot. Bonds6

About 7-[(2E,4Z)-2-ethynyl-5-piperidin-1-yl-4-(trifluoromethyl)hexa-2,4-dienoxy]-2H-chromene-3-carbaldehyde

7-[(2E,4Z)-2-ethynyl-5-piperidin-1-yl-4-(trifluoromethyl)hexa-2,4-dienoxy]-2H-chromene-3-carbaldehyde (PubChem CID 162544025) has the molecular formula C24H24F3NO3 and a molecular weight of 431.45 g/mol. Its IUPAC name is 7-[(2E,4Z)-2-ethynyl-5-piperidin-1-yl-4-(trifluoromethyl)hexa-2,4-dienoxy]-2H-chromene-3-carbaldehyde.

Molecular Properties

Compound Name7-[(2E,4Z)-2-ethynyl-5-piperidin-1-yl-4-(trifluoromethyl)hexa-2,4-dienoxy]-2H-chromene-3-carbaldehyde
PubChem CID162544025
Molecular FormulaC24H24F3NO3
Molecular Weight431.45 g/mol
Exact Mass431.17
IUPAC Name7-[(2E,4Z)-2-ethynyl-5-piperidin-1-yl-4-(trifluoromethyl)hexa-2,4-dienoxy]-2H-chromene-3-carbaldehyde
SMILESC#C/C(=C\C(=C(/C)N1CCCCC1)C(F)(F)F)COc1ccc2c(c1)OCC(C=O)=C2
InChIInChI=1S/C24H24F3NO3/c1-3-18(12-22(24(25,26)27)17(2)28-9-5-4-6-10-28)15-30-21-8-7-20-11-19(14-29)16-31-23(20)13-21/h1,7-8,11-14H,4-6,9-10,15-16H2,2H3/b18-12+,22-17-
InChIKeyWGZLAKMEWKQVDS-JPTVTEEHSA-N
XLogP4.92
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(2E,4Z)-2-ethynyl-5-piperidin-1-yl-4-(trifluoromethyl)hexa-2,4-dienoxy]-2H-chromene-3-carbaldehyde?
The IUPAC name of 7-[(2E,4Z)-2-ethynyl-5-piperidin-1-yl-4-(trifluoromethyl)hexa-2,4-dienoxy]-2H-chromene-3-carbaldehyde (CID 162544025) is 7-[(2E,4Z)-2-ethynyl-5-piperidin-1-yl-4-(trifluoromethyl)hexa-2,4-dienoxy]-2H-chromene-3-carbaldehyde.
What is the SMILES notation for 7-[(2E,4Z)-2-ethynyl-5-piperidin-1-yl-4-(trifluoromethyl)hexa-2,4-dienoxy]-2H-chromene-3-carbaldehyde?
The canonical SMILES for 7-[(2E,4Z)-2-ethynyl-5-piperidin-1-yl-4-(trifluoromethyl)hexa-2,4-dienoxy]-2H-chromene-3-carbaldehyde is C#C/C(=C\C(=C(/C)N1CCCCC1)C(F)(F)F)COc1ccc2c(c1)OCC(C=O)=C2.
What is the InChIKey of 7-[(2E,4Z)-2-ethynyl-5-piperidin-1-yl-4-(trifluoromethyl)hexa-2,4-dienoxy]-2H-chromene-3-carbaldehyde?
The InChIKey is WGZLAKMEWKQVDS-JPTVTEEHSA-N. The full InChI is InChI=1S/C24H24F3NO3/c1-3-18(12-22(24(25,26)27)17(2)28-9-5-4-6-10-28)15-30-21-8-7-20-11-19(14-29)16-31-23(20)13-21/h1,7-8,11-14H,4-6,9-10,15-16H2,2H3/b18-12+,22-17-.
What are the key properties of 7-[(2E,4Z)-2-ethynyl-5-piperidin-1-yl-4-(trifluoromethyl)hexa-2,4-dienoxy]-2H-chromene-3-carbaldehyde?
7-[(2E,4Z)-2-ethynyl-5-piperidin-1-yl-4-(trifluoromethyl)hexa-2,4-dienoxy]-2H-chromene-3-carbaldehyde has a molecular weight of 431.45 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2E,4Z)-2-ethynyl-5-piperidin-1-yl-4-(trifluoromethyl)hexa-2,4-dienoxy]-2H-chromene-3-carbaldehyde is sourced from PubChem (CID 162544025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).