(2Z,4Z)-N-[(E)-3-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)prop-1-enyl]hepta-2,4-dienamide

C19H21NO4 — CID 24878848

IUPAC(2Z,4Z)-N-[(E)-3-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)prop-1-enyl]hepta-2,4-dienamide
SMILESCC/C=C\C=C/C(=O)N/C=C/CC1Cc2cccc(O)c2C(=O)O1
InChIInChI=1S/C19H21NO4/c1-2-3-4-5-11-17(22)20-12-7-9-15-13-14-8-6-10-16(21)18(14)19(23)24-15/h3-8,10-12,15,21H,2,9,13H2,1H3,(H,20,22)/b4-3-,11-5-,12-7+
InChIKeyFXLGTMRGILDRQI-UYSGNFFCSA-N
MW327.38 g/mol
LogP3.02
Rot. Bonds6

About (2Z,4Z)-N-[(E)-3-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)prop-1-enyl]hepta-2,4-dienamide

(2Z,4Z)-N-[(E)-3-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)prop-1-enyl]hepta-2,4-dienamide (PubChem CID 24878848) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is (2Z,4Z)-N-[(E)-3-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)prop-1-enyl]hepta-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4Z)-N-[(E)-3-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)prop-1-enyl]hepta-2,4-dienamide
PubChem CID24878848
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(2Z,4Z)-N-[(E)-3-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)prop-1-enyl]hepta-2,4-dienamide
SMILESCC/C=C\C=C/C(=O)N/C=C/CC1Cc2cccc(O)c2C(=O)O1
InChIInChI=1S/C19H21NO4/c1-2-3-4-5-11-17(22)20-12-7-9-15-13-14-8-6-10-16(21)18(14)19(23)24-15/h3-8,10-12,15,21H,2,9,13H2,1H3,(H,20,22)/b4-3-,11-5-,12-7+
InChIKeyFXLGTMRGILDRQI-UYSGNFFCSA-N
XLogP3.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-N-[(E)-3-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)prop-1-enyl]hepta-2,4-dienamide?
The IUPAC name of (2Z,4Z)-N-[(E)-3-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)prop-1-enyl]hepta-2,4-dienamide (CID 24878848) is (2Z,4Z)-N-[(E)-3-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)prop-1-enyl]hepta-2,4-dienamide.
What is the SMILES notation for (2Z,4Z)-N-[(E)-3-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)prop-1-enyl]hepta-2,4-dienamide?
The canonical SMILES for (2Z,4Z)-N-[(E)-3-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)prop-1-enyl]hepta-2,4-dienamide is CC/C=C\C=C/C(=O)N/C=C/CC1Cc2cccc(O)c2C(=O)O1.
What is the InChIKey of (2Z,4Z)-N-[(E)-3-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)prop-1-enyl]hepta-2,4-dienamide?
The InChIKey is FXLGTMRGILDRQI-UYSGNFFCSA-N. The full InChI is InChI=1S/C19H21NO4/c1-2-3-4-5-11-17(22)20-12-7-9-15-13-14-8-6-10-16(21)18(14)19(23)24-15/h3-8,10-12,15,21H,2,9,13H2,1H3,(H,20,22)/b4-3-,11-5-,12-7+.
What are the key properties of (2Z,4Z)-N-[(E)-3-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)prop-1-enyl]hepta-2,4-dienamide?
(2Z,4Z)-N-[(E)-3-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)prop-1-enyl]hepta-2,4-dienamide has a molecular weight of 327.38 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-N-[(E)-3-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)prop-1-enyl]hepta-2,4-dienamide is sourced from PubChem (CID 24878848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).