(E)-N-methyl-4-oxo-N-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]pent-2-enamide

C31H45NO3 — CID 58348987

IUPAC(E)-N-methyl-4-oxo-N-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]pent-2-enamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)CCCN(C)C(=O)/C=C/C(C)=O
InChIInChI=1S/C31H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-30(34)25-23-28-32(3)31(35)27-26-29(2)33/h5-6,8-9,11-12,14-15,17-18,20-21,26-27H,4,7,10,13,16,19,22-25,28H2,1-3H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,27-26+
InChIKeyVWTZJYXQBHCBTQ-DYEWZNIVSA-N
MW479.71 g/mol
LogP7.42
Rot. Bonds20

About (E)-N-methyl-4-oxo-N-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]pent-2-enamide

(E)-N-methyl-4-oxo-N-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]pent-2-enamide (PubChem CID 58348987) has the molecular formula C31H45NO3 and a molecular weight of 479.71 g/mol. Its IUPAC name is (E)-N-methyl-4-oxo-N-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]pent-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-4-oxo-N-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]pent-2-enamide
PubChem CID58348987
Molecular FormulaC31H45NO3
Molecular Weight479.71 g/mol
Exact Mass479.34
IUPAC Name(E)-N-methyl-4-oxo-N-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]pent-2-enamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)CCCN(C)C(=O)/C=C/C(C)=O
InChIInChI=1S/C31H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-30(34)25-23-28-32(3)31(35)27-26-29(2)33/h5-6,8-9,11-12,14-15,17-18,20-21,26-27H,4,7,10,13,16,19,22-25,28H2,1-3H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,27-26+
InChIKeyVWTZJYXQBHCBTQ-DYEWZNIVSA-N
XLogP7.42
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.71
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-N-methyl-4-oxo-N-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]pent-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-4-oxo-N-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]pent-2-enamide?
The IUPAC name of (E)-N-methyl-4-oxo-N-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]pent-2-enamide (CID 58348987) is (E)-N-methyl-4-oxo-N-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]pent-2-enamide.
What is the SMILES notation for (E)-N-methyl-4-oxo-N-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]pent-2-enamide?
The canonical SMILES for (E)-N-methyl-4-oxo-N-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]pent-2-enamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)CCCN(C)C(=O)/C=C/C(C)=O.
What is the InChIKey of (E)-N-methyl-4-oxo-N-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]pent-2-enamide?
The InChIKey is VWTZJYXQBHCBTQ-DYEWZNIVSA-N. The full InChI is InChI=1S/C31H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-30(34)25-23-28-32(3)31(35)27-26-29(2)33/h5-6,8-9,11-12,14-15,17-18,20-21,26-27H,4,7,10,13,16,19,22-25,28H2,1-3H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,27-26+.
What are the key properties of (E)-N-methyl-4-oxo-N-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]pent-2-enamide?
(E)-N-methyl-4-oxo-N-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]pent-2-enamide has a molecular weight of 479.71 g/mol, XLogP of 7.42, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-4-oxo-N-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]pent-2-enamide is sourced from PubChem (CID 58348987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).