(E)-1-[5-[(dimethylamino)methyl]-2-hydroxy-4-methoxyphenyl]-3-phenylprop-2-en-1-one

C19H21NO3 — CID 44578090

IUPAC(E)-1-[5-[(dimethylamino)methyl]-2-hydroxy-4-methoxyphenyl]-3-phenylprop-2-en-1-one
SMILESCOc1cc(O)c(C(=O)/C=C/c2ccccc2)cc1CN(C)C
InChIInChI=1S/C19H21NO3/c1-20(2)13-15-11-16(18(22)12-19(15)23-3)17(21)10-9-14-7-5-4-6-8-14/h4-12,22H,13H2,1-3H3/b10-9+
InChIKeyBOPGYZDMAGFGJF-MDZDMXLPSA-N
MW311.38 g/mol
LogP3.36
Rot. Bonds6

About (E)-1-[5-[(dimethylamino)methyl]-2-hydroxy-4-methoxyphenyl]-3-phenylprop-2-en-1-one

(E)-1-[5-[(dimethylamino)methyl]-2-hydroxy-4-methoxyphenyl]-3-phenylprop-2-en-1-one (PubChem CID 44578090) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is (E)-1-[5-[(dimethylamino)methyl]-2-hydroxy-4-methoxyphenyl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[5-[(dimethylamino)methyl]-2-hydroxy-4-methoxyphenyl]-3-phenylprop-2-en-1-one
PubChem CID44578090
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name(E)-1-[5-[(dimethylamino)methyl]-2-hydroxy-4-methoxyphenyl]-3-phenylprop-2-en-1-one
SMILESCOc1cc(O)c(C(=O)/C=C/c2ccccc2)cc1CN(C)C
InChIInChI=1S/C19H21NO3/c1-20(2)13-15-11-16(18(22)12-19(15)23-3)17(21)10-9-14-7-5-4-6-8-14/h4-12,22H,13H2,1-3H3/b10-9+
InChIKeyBOPGYZDMAGFGJF-MDZDMXLPSA-N
XLogP3.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[5-(diethylaminomethyl)-2-hydroxy-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 175987777
(E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-phenylprop-2-en-1-one
CID 6374691
(Z)-1-(2-hydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92529821
(E)-3-(3-chlorophenyl)-1-(2-hydroxy-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 168891145
1-(4-chloro-2,5-dihydroxyphenyl)-3-phenylprop-2-en-1-one
CID 174535088
(E)-3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-4-methoxy-5-[(2-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one
CID 175987762
1-(4,5-difluoro-2-methoxyphenyl)-3-phenylprop-2-en-1-one
CID 162367051
(E)-1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 7152435
methyl 3-[(E)-3-(2-hydroxy-4,5-dimethoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 166154993
(Z)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92997690
(E)-3-(4-chlorophenyl)-1-[5-(diethylaminomethyl)-4-ethoxy-2-hydroxyphenyl]prop-2-en-1-one
CID 44601241
(E)-1-[(2S)-5-hydroxy-7-methoxy-2-methyl-1,3-benzodioxol-4-yl]-3-phenylprop-2-en-1-one
CID 163193742

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-[(dimethylamino)methyl]-2-hydroxy-4-methoxyphenyl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[5-[(dimethylamino)methyl]-2-hydroxy-4-methoxyphenyl]-3-phenylprop-2-en-1-one (CID 44578090) is (E)-1-[5-[(dimethylamino)methyl]-2-hydroxy-4-methoxyphenyl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[5-[(dimethylamino)methyl]-2-hydroxy-4-methoxyphenyl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[5-[(dimethylamino)methyl]-2-hydroxy-4-methoxyphenyl]-3-phenylprop-2-en-1-one is COc1cc(O)c(C(=O)/C=C/c2ccccc2)cc1CN(C)C.
What is the InChIKey of (E)-1-[5-[(dimethylamino)methyl]-2-hydroxy-4-methoxyphenyl]-3-phenylprop-2-en-1-one?
The InChIKey is BOPGYZDMAGFGJF-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H21NO3/c1-20(2)13-15-11-16(18(22)12-19(15)23-3)17(21)10-9-14-7-5-4-6-8-14/h4-12,22H,13H2,1-3H3/b10-9+.
What are the key properties of (E)-1-[5-[(dimethylamino)methyl]-2-hydroxy-4-methoxyphenyl]-3-phenylprop-2-en-1-one?
(E)-1-[5-[(dimethylamino)methyl]-2-hydroxy-4-methoxyphenyl]-3-phenylprop-2-en-1-one has a molecular weight of 311.38 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-[(dimethylamino)methyl]-2-hydroxy-4-methoxyphenyl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 44578090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).