(E)-1-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one

C19H21NO3 — CID 6156423

IUPAC(E)-1-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)cc1OC
InChIInChI=1S/C19H21NO3/c1-20(2)16-9-5-14(6-10-16)7-11-17(21)15-8-12-18(22-3)19(13-15)23-4/h5-13H,1-4H3/b11-7+
InChIKeyHBBZSYPAQDRELN-YRNVUSSQSA-N
MW311.38 g/mol
LogP3.67
Rot. Bonds6

About (E)-1-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one

(E)-1-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one (PubChem CID 6156423) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is (E)-1-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
PubChem CID6156423
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name(E)-1-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)cc1OC
InChIInChI=1S/C19H21NO3/c1-20(2)16-9-5-14(6-10-16)7-11-17(21)15-8-12-18(22-3)19(13-15)23-4/h5-13H,1-4H3/b11-7+
InChIKeyHBBZSYPAQDRELN-YRNVUSSQSA-N
XLogP3.67
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one (CID 6156423) is (E)-1-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)cc1OC.
What is the InChIKey of (E)-1-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The InChIKey is HBBZSYPAQDRELN-YRNVUSSQSA-N. The full InChI is InChI=1S/C19H21NO3/c1-20(2)16-9-5-14(6-10-16)7-11-17(21)15-8-12-18(22-3)19(13-15)23-4/h5-13H,1-4H3/b11-7+.
What are the key properties of (E)-1-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
(E)-1-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one has a molecular weight of 311.38 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one is sourced from PubChem (CID 6156423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).