(E)-1-(3,4-dimethoxy-2-phenylmethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one

C20H23NO4 — CID 59999680

IUPAC(E)-1-(3,4-dimethoxy-2-phenylmethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/N(C)C)c(OCc2ccccc2)c1OC
InChIInChI=1S/C20H23NO4/c1-21(2)13-12-17(22)16-10-11-18(23-3)20(24-4)19(16)25-14-15-8-6-5-7-9-15/h5-13H,14H2,1-4H3/b13-12+
InChIKeyDHTBIZQWQBZMJD-OUKQBFOZSA-N
MW341.41 g/mol
LogP3.54
Rot. Bonds8

About (E)-1-(3,4-dimethoxy-2-phenylmethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one

(E)-1-(3,4-dimethoxy-2-phenylmethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one (PubChem CID 59999680) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is (E)-1-(3,4-dimethoxy-2-phenylmethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dimethoxy-2-phenylmethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one
PubChem CID59999680
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name(E)-1-(3,4-dimethoxy-2-phenylmethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/N(C)C)c(OCc2ccccc2)c1OC
InChIInChI=1S/C20H23NO4/c1-21(2)13-12-17(22)16-10-11-18(23-3)20(24-4)19(16)25-14-15-8-6-5-7-9-15/h5-13H,14H2,1-4H3/b13-12+
InChIKeyDHTBIZQWQBZMJD-OUKQBFOZSA-N
XLogP3.54
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylamino)-1-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 75210946
4-methoxy-2-methyl-3-phenylmethoxybenzoic acid
CID 141015234
(E)-3-(dimethylamino)-1-[5-(methoxymethoxy)-2-phenylmethoxy-4-pyridinyl]prop-2-en-1-one
CID 155338392
(E)-3-(dimethylamino)-1-[2-hydroxy-3-methoxy-4-(methoxymethoxy)phenyl]prop-2-en-1-one
CID 176889406
(E)-1-(2-hydroxyphenyl)-3-(3-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887381
N,N-diethyl-2-formyl-4-methoxy-3-phenylmethoxybenzamide
CID 18504788
3-(4-hydroxyphenyl)-1-[4-methoxy-3-(3-methylbuta-1,3-dienyl)-2-phenylmethoxyphenyl]prop-2-en-1-one
CID 141105070
(E)-3-(dimethylamino)-1-[4-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-en-1-one
CID 171853439
1-[2,4-bis(phenylmethoxy)phenyl]-3-(2-methoxy-3,4,6-trimethyl-5-phenylmethoxyphenyl)prop-2-en-1-one
CID 54134637
2-phenyl-1-(2,3,4-trimethoxyphenyl)ethanone
CID 14284964
3-(dimethylamino)-1-[2-phenylmethoxy-5-(2-propan-2-ylanilino)phenyl]prop-2-en-1-one
CID 142680328
3-methoxy-2-phenylmethoxybenzoyl chloride
CID 22736875

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dimethoxy-2-phenylmethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dimethoxy-2-phenylmethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one (CID 59999680) is (E)-1-(3,4-dimethoxy-2-phenylmethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dimethoxy-2-phenylmethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dimethoxy-2-phenylmethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one is COc1ccc(C(=O)/C=C/N(C)C)c(OCc2ccccc2)c1OC.
What is the InChIKey of (E)-1-(3,4-dimethoxy-2-phenylmethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is DHTBIZQWQBZMJD-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H23NO4/c1-21(2)13-12-17(22)16-10-11-18(23-3)20(24-4)19(16)25-14-15-8-6-5-7-9-15/h5-13H,14H2,1-4H3/b13-12+.
What are the key properties of (E)-1-(3,4-dimethoxy-2-phenylmethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one?
(E)-1-(3,4-dimethoxy-2-phenylmethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 341.41 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dimethoxy-2-phenylmethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 59999680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).