(2Z,4Z)-N-[(E)-3-[(9Z)-16-hydroxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]hepta-2,4-dienamide

C25H31NO4 — CID 10319344

IUPAC(2Z,4Z)-N-[(E)-3-[(9Z)-16-hydroxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]hepta-2,4-dienamide
SMILESCC/C=C\C=C/C(=O)N/C=C/CC1CCCC/C=C\Cc2cccc(O)c2C(=O)O1
InChIInChI=1S/C25H31NO4/c1-2-3-4-10-18-23(28)26-19-12-16-21-15-9-7-5-6-8-13-20-14-11-17-22(27)24(20)25(29)30-21/h3-4,6,8,10-12,14,17-19,21,27H,2,5,7,9,13,15-16H2,1H3,(H,26,28)/b4-3-,8-6-,18-10-,19-12+
InChIKeyXOINWDQCDCZAHY-DZALTRHWSA-N
MW409.53 g/mol
LogP5.13
Rot. Bonds6

About (2Z,4Z)-N-[(E)-3-[(9Z)-16-hydroxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]hepta-2,4-dienamide

(2Z,4Z)-N-[(E)-3-[(9Z)-16-hydroxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]hepta-2,4-dienamide (PubChem CID 10319344) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is (2Z,4Z)-N-[(E)-3-[(9Z)-16-hydroxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]hepta-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4Z)-N-[(E)-3-[(9Z)-16-hydroxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]hepta-2,4-dienamide
PubChem CID10319344
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Name(2Z,4Z)-N-[(E)-3-[(9Z)-16-hydroxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]hepta-2,4-dienamide
SMILESCC/C=C\C=C/C(=O)N/C=C/CC1CCCC/C=C\Cc2cccc(O)c2C(=O)O1
InChIInChI=1S/C25H31NO4/c1-2-3-4-10-18-23(28)26-19-12-16-21-15-9-7-5-6-8-13-20-14-11-17-22(27)24(20)25(29)30-21/h3-4,6,8,10-12,14,17-19,21,27H,2,5,7,9,13,15-16H2,1H3,(H,26,28)/b4-3-,8-6-,18-10-,19-12+
InChIKeyXOINWDQCDCZAHY-DZALTRHWSA-N
XLogP5.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[(9Z)-16-hydroxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]hepta-2,4-dienamide?
The IUPAC name of (2Z,4Z)-N-[(E)-3-[(9Z)-16-hydroxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]hepta-2,4-dienamide (CID 10319344) is (2Z,4Z)-N-[(E)-3-[(9Z)-16-hydroxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]hepta-2,4-dienamide.
What is the SMILES notation for (2Z,4Z)-N-[(E)-3-[(9Z)-16-hydroxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]hepta-2,4-dienamide?
The canonical SMILES for (2Z,4Z)-N-[(E)-3-[(9Z)-16-hydroxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]hepta-2,4-dienamide is CC/C=C\C=C/C(=O)N/C=C/CC1CCCC/C=C\Cc2cccc(O)c2C(=O)O1.
What is the InChIKey of (2Z,4Z)-N-[(E)-3-[(9Z)-16-hydroxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]hepta-2,4-dienamide?
The InChIKey is XOINWDQCDCZAHY-DZALTRHWSA-N. The full InChI is InChI=1S/C25H31NO4/c1-2-3-4-10-18-23(28)26-19-12-16-21-15-9-7-5-6-8-13-20-14-11-17-22(27)24(20)25(29)30-21/h3-4,6,8,10-12,14,17-19,21,27H,2,5,7,9,13,15-16H2,1H3,(H,26,28)/b4-3-,8-6-,18-10-,19-12+.
What are the key properties of (2Z,4Z)-N-[(E)-3-[(9Z)-16-hydroxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]hepta-2,4-dienamide?
(2Z,4Z)-N-[(E)-3-[(9Z)-16-hydroxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]hepta-2,4-dienamide has a molecular weight of 409.53 g/mol, XLogP of 5.13, 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-[(9Z)-16-hydroxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]hepta-2,4-dienamide is sourced from PubChem (CID 10319344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).