(1E,11E)-10-imino-1-[3-(2-iminopropanoyl)-4-methoxyphenyl]-5-methyl-9-methylidenetrideca-1,11-dien-4-one

C25H32N2O3 — CID 123809434

IUPAC(1E,11E)-10-imino-1-[3-(2-iminopropanoyl)-4-methoxyphenyl]-5-methyl-9-methylidenetrideca-1,11-dien-4-one
SMILES[H]/N=C(\C)C(=O)c1cc(/C=C/CC(=O)C(C)CCCC(=C)C(/C=C/C)=N/[H])ccc1OC
InChIInChI=1S/C25H32N2O3/c1-6-9-22(27)17(2)10-7-11-18(3)23(28)13-8-12-20-14-15-24(30-5)21(16-20)25(29)19(4)26/h6,8-9,12,14-16,18,26-27H,2,7,10-11,13H2,1,3-5H3/b9-6+,12-8+,26-19+,27-22+
InChIKeyCFABVCBZPLHWOS-TWINRNQRSA-N
MW408.54 g/mol
LogP5.85
Rot. Bonds13

About (1E,11E)-10-imino-1-[3-(2-iminopropanoyl)-4-methoxyphenyl]-5-methyl-9-methylidenetrideca-1,11-dien-4-one

(1E,11E)-10-imino-1-[3-(2-iminopropanoyl)-4-methoxyphenyl]-5-methyl-9-methylidenetrideca-1,11-dien-4-one (PubChem CID 123809434) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is (1E,11E)-10-imino-1-[3-(2-iminopropanoyl)-4-methoxyphenyl]-5-methyl-9-methylidenetrideca-1,11-dien-4-one.

Molecular Properties

Compound Name(1E,11E)-10-imino-1-[3-(2-iminopropanoyl)-4-methoxyphenyl]-5-methyl-9-methylidenetrideca-1,11-dien-4-one
PubChem CID123809434
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name(1E,11E)-10-imino-1-[3-(2-iminopropanoyl)-4-methoxyphenyl]-5-methyl-9-methylidenetrideca-1,11-dien-4-one
SMILES[H]/N=C(\C)C(=O)c1cc(/C=C/CC(=O)C(C)CCCC(=C)C(/C=C/C)=N/[H])ccc1OC
InChIInChI=1S/C25H32N2O3/c1-6-9-22(27)17(2)10-7-11-18(3)23(28)13-8-12-20-14-15-24(30-5)21(16-20)25(29)19(4)26/h6,8-9,12,14-16,18,26-27H,2,7,10-11,13H2,1,3-5H3/b9-6+,12-8+,26-19+,27-22+
InChIKeyCFABVCBZPLHWOS-TWINRNQRSA-N
XLogP5.85
TPSA91.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[(1E,11E)-10-imino-5-methyl-9-methylidene-4-oxotrideca-1,11-dienyl]-2-methoxybenzamide
CID 123828728
(11E)-1-[4-fluoro-3-(2-iminopropanoyl)phenyl]-10-imino-4-methyl-9-methylidenetrideca-1,11-dien-3-one
CID 123173930
ethylidene-[5-(10-imino-5-methyl-9-methylidene-4-oxododeca-2,11-dienyl)-2-methoxybenzoyl]-methylazanium
CID 123840894
4-(3-chloro-4-methoxyphenyl)but-3-enamide
CID 170797760
6-(2,5-dimethoxyphenyl)-2-methyl-6-oxohexanoic acid
CID 70041189
methyl 4-(4-amino-4-oxobut-1-enyl)-2-methoxybenzoate
CID 170798773
1-(2-methoxy-4-prop-1-enylphenoxy)-3-methylbutan-2-one
CID 79395591
(E)-3-(4-methoxy-3-methylphenyl)prop-2-en-1-ol
CID 59912945
(E)-3-[3-(3-cyanopropoxy)-4-methoxyphenyl]prop-2-enoic acid
CID 29018496
1-(2,5-dimethoxyphenyl)-5-methylhexan-1-one
CID 115795487
(E)-3-(4-methoxy-3-methylphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 24582564
methyl 5-(3-acetamido-3-oxoprop-1-enyl)-2-methoxybenzoate
CID 175374522

Frequently Asked Questions

What is the IUPAC name of (1E,11E)-10-imino-1-[3-(2-iminopropanoyl)-4-methoxyphenyl]-5-methyl-9-methylidenetrideca-1,11-dien-4-one?
The IUPAC name of (1E,11E)-10-imino-1-[3-(2-iminopropanoyl)-4-methoxyphenyl]-5-methyl-9-methylidenetrideca-1,11-dien-4-one (CID 123809434) is (1E,11E)-10-imino-1-[3-(2-iminopropanoyl)-4-methoxyphenyl]-5-methyl-9-methylidenetrideca-1,11-dien-4-one.
What is the SMILES notation for (1E,11E)-10-imino-1-[3-(2-iminopropanoyl)-4-methoxyphenyl]-5-methyl-9-methylidenetrideca-1,11-dien-4-one?
The canonical SMILES for (1E,11E)-10-imino-1-[3-(2-iminopropanoyl)-4-methoxyphenyl]-5-methyl-9-methylidenetrideca-1,11-dien-4-one is [H]/N=C(\C)C(=O)c1cc(/C=C/CC(=O)C(C)CCCC(=C)C(/C=C/C)=N/[H])ccc1OC.
What is the InChIKey of (1E,11E)-10-imino-1-[3-(2-iminopropanoyl)-4-methoxyphenyl]-5-methyl-9-methylidenetrideca-1,11-dien-4-one?
The InChIKey is CFABVCBZPLHWOS-TWINRNQRSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-6-9-22(27)17(2)10-7-11-18(3)23(28)13-8-12-20-14-15-24(30-5)21(16-20)25(29)19(4)26/h6,8-9,12,14-16,18,26-27H,2,7,10-11,13H2,1,3-5H3/b9-6+,12-8+,26-19+,27-22+.
What are the key properties of (1E,11E)-10-imino-1-[3-(2-iminopropanoyl)-4-methoxyphenyl]-5-methyl-9-methylidenetrideca-1,11-dien-4-one?
(1E,11E)-10-imino-1-[3-(2-iminopropanoyl)-4-methoxyphenyl]-5-methyl-9-methylidenetrideca-1,11-dien-4-one has a molecular weight of 408.54 g/mol, XLogP of 5.85, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,11E)-10-imino-1-[3-(2-iminopropanoyl)-4-methoxyphenyl]-5-methyl-9-methylidenetrideca-1,11-dien-4-one is sourced from PubChem (CID 123809434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).