3,7-bis(4-amino-2-ethylphenyl)nona-3,6-dien-5-one

C25H32N2O — CID 70521379

IUPAC3,7-bis(4-amino-2-ethylphenyl)nona-3,6-dien-5-one
SMILESCCC(=CC(=O)C=C(CC)c1ccc(N)cc1CC)c1ccc(N)cc1CC
InChIInChI=1S/C25H32N2O/c1-5-17-13-21(26)9-11-24(17)19(7-3)15-23(28)16-20(8-4)25-12-10-22(27)14-18(25)6-2/h9-16H,5-8,26-27H2,1-4H3
InChIKeyYSFGMQQQLVYMTC-UHFFFAOYSA-N
MW376.54 g/mol
LogP5.83
Rot. Bonds8

About 3,7-bis(4-amino-2-ethylphenyl)nona-3,6-dien-5-one

3,7-bis(4-amino-2-ethylphenyl)nona-3,6-dien-5-one (PubChem CID 70521379) has the molecular formula C25H32N2O and a molecular weight of 376.54 g/mol. Its IUPAC name is 3,7-bis(4-amino-2-ethylphenyl)nona-3,6-dien-5-one.

Molecular Properties

Compound Name3,7-bis(4-amino-2-ethylphenyl)nona-3,6-dien-5-one
PubChem CID70521379
Molecular FormulaC25H32N2O
Molecular Weight376.54 g/mol
Exact Mass376.25
IUPAC Name3,7-bis(4-amino-2-ethylphenyl)nona-3,6-dien-5-one
SMILESCCC(=CC(=O)C=C(CC)c1ccc(N)cc1CC)c1ccc(N)cc1CC
InChIInChI=1S/C25H32N2O/c1-5-17-13-21(26)9-11-24(17)19(7-3)15-23(28)16-20(8-4)25-12-10-22(27)14-18(25)6-2/h9-16H,5-8,26-27H2,1-4H3
InChIKeyYSFGMQQQLVYMTC-UHFFFAOYSA-N
XLogP5.83
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-bis(4-amino-2-ethylphenyl)nona-3,6-dien-5-one?
The IUPAC name of 3,7-bis(4-amino-2-ethylphenyl)nona-3,6-dien-5-one (CID 70521379) is 3,7-bis(4-amino-2-ethylphenyl)nona-3,6-dien-5-one.
What is the SMILES notation for 3,7-bis(4-amino-2-ethylphenyl)nona-3,6-dien-5-one?
The canonical SMILES for 3,7-bis(4-amino-2-ethylphenyl)nona-3,6-dien-5-one is CCC(=CC(=O)C=C(CC)c1ccc(N)cc1CC)c1ccc(N)cc1CC.
What is the InChIKey of 3,7-bis(4-amino-2-ethylphenyl)nona-3,6-dien-5-one?
The InChIKey is YSFGMQQQLVYMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O/c1-5-17-13-21(26)9-11-24(17)19(7-3)15-23(28)16-20(8-4)25-12-10-22(27)14-18(25)6-2/h9-16H,5-8,26-27H2,1-4H3.
What are the key properties of 3,7-bis(4-amino-2-ethylphenyl)nona-3,6-dien-5-one?
3,7-bis(4-amino-2-ethylphenyl)nona-3,6-dien-5-one has a molecular weight of 376.54 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(4-amino-2-ethylphenyl)nona-3,6-dien-5-one is sourced from PubChem (CID 70521379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).