(1E,6E)-1,7-bis(dimethylamino)-4-methyl-4-phenylhepta-1,6-diene-3,5-dione

C18H24N2O2 — CID 58704723

IUPAC(1E,6E)-1,7-bis(dimethylamino)-4-methyl-4-phenylhepta-1,6-diene-3,5-dione
SMILESCN(C)/C=C/C(=O)C(C)(C(=O)/C=C/N(C)C)c1ccccc1
InChIInChI=1S/C18H24N2O2/c1-18(15-9-7-6-8-10-15,16(21)11-13-19(2)3)17(22)12-14-20(4)5/h6-14H,1-5H3/b13-11+,14-12+
InChIKeyVZVWXIMWBQSINB-PHEQNACWSA-N
MW300.40 g/mol
LogP2.23
Rot. Bonds7

About (1E,6E)-1,7-bis(dimethylamino)-4-methyl-4-phenylhepta-1,6-diene-3,5-dione

(1E,6E)-1,7-bis(dimethylamino)-4-methyl-4-phenylhepta-1,6-diene-3,5-dione (PubChem CID 58704723) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is (1E,6E)-1,7-bis(dimethylamino)-4-methyl-4-phenylhepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1,7-bis(dimethylamino)-4-methyl-4-phenylhepta-1,6-diene-3,5-dione
PubChem CID58704723
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name(1E,6E)-1,7-bis(dimethylamino)-4-methyl-4-phenylhepta-1,6-diene-3,5-dione
SMILESCN(C)/C=C/C(=O)C(C)(C(=O)/C=C/N(C)C)c1ccccc1
InChIInChI=1S/C18H24N2O2/c1-18(15-9-7-6-8-10-15,16(21)11-13-19(2)3)17(22)12-14-20(4)5/h6-14H,1-5H3/b13-11+,14-12+
InChIKeyVZVWXIMWBQSINB-PHEQNACWSA-N
XLogP2.23
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-5-(dimethylamino)-2,2-dimethyl-1-phenylpent-4-ene-1,3-dione
CID 70796761
(Z)-4-(4-chlorophenyl)-1-(dimethylamino)-4-methylpent-1-en-3-one
CID 68631125
3-(dimethylamino)-1-(4-phenylphenyl)prop-2-en-1-one
CID 737448
3-(dimethylamino)-1-[2-phenyl-5-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 175410196
2-(dimethylamino)-2-phenylpropanoic acid
CID 3613790
(2S)-2-(dimethylamino)-2-phenylpropanoic acid
CID 51374247
1,1-diphenylethyl-hydroxy-oxophosphanium
CID 174317927
2-hydroxy-N,N-dimethyl-2-phenylpropanamide
CID 121216825
2,2-dibromo-2-phenylacetyl chloride
CID 56990356
(1E,4E)-1-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]penta-1,4-dien-3-one
CID 1479406
3-[3-(dimethylamino)prop-2-enoyl]-2-methyl-5-phenylbenzoic acid
CID 174577075
(E)-5-hydroxy-5,5-diphenylpent-3-en-2-one
CID 6268425

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1,7-bis(dimethylamino)-4-methyl-4-phenylhepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1,7-bis(dimethylamino)-4-methyl-4-phenylhepta-1,6-diene-3,5-dione (CID 58704723) is (1E,6E)-1,7-bis(dimethylamino)-4-methyl-4-phenylhepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1,7-bis(dimethylamino)-4-methyl-4-phenylhepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1,7-bis(dimethylamino)-4-methyl-4-phenylhepta-1,6-diene-3,5-dione is CN(C)/C=C/C(=O)C(C)(C(=O)/C=C/N(C)C)c1ccccc1.
What is the InChIKey of (1E,6E)-1,7-bis(dimethylamino)-4-methyl-4-phenylhepta-1,6-diene-3,5-dione?
The InChIKey is VZVWXIMWBQSINB-PHEQNACWSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-18(15-9-7-6-8-10-15,16(21)11-13-19(2)3)17(22)12-14-20(4)5/h6-14H,1-5H3/b13-11+,14-12+.
What are the key properties of (1E,6E)-1,7-bis(dimethylamino)-4-methyl-4-phenylhepta-1,6-diene-3,5-dione?
(1E,6E)-1,7-bis(dimethylamino)-4-methyl-4-phenylhepta-1,6-diene-3,5-dione has a molecular weight of 300.40 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1,7-bis(dimethylamino)-4-methyl-4-phenylhepta-1,6-diene-3,5-dione is sourced from PubChem (CID 58704723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).