(E)-1-[5-(diethylaminomethyl)-2-hydroxy-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one

C23H30N2O3 — CID 175987777

IUPAC(E)-1-[5-(diethylaminomethyl)-2-hydroxy-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
SMILESCCN(CC)Cc1cc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)cc1OC
InChIInChI=1S/C23H30N2O3/c1-6-25(7-2)16-18-14-20(22(27)15-23(18)28-5)21(26)13-10-17-8-11-19(12-9-17)24(3)4/h8-15,27H,6-7,16H2,1-5H3/b13-10+
InChIKeyBXPHSYPMAUUILQ-JLHYYAGUSA-N
MW382.50 g/mol
LogP4.20
Rot. Bonds9

About (E)-1-[5-(diethylaminomethyl)-2-hydroxy-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one

(E)-1-[5-(diethylaminomethyl)-2-hydroxy-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one (PubChem CID 175987777) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is (E)-1-[5-(diethylaminomethyl)-2-hydroxy-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[5-(diethylaminomethyl)-2-hydroxy-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
PubChem CID175987777
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name(E)-1-[5-(diethylaminomethyl)-2-hydroxy-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
SMILESCCN(CC)Cc1cc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)cc1OC
InChIInChI=1S/C23H30N2O3/c1-6-25(7-2)16-18-14-20(22(27)15-23(18)28-5)21(26)13-10-17-8-11-19(12-9-17)24(3)4/h8-15,27H,6-7,16H2,1-5H3/b13-10+
InChIKeyBXPHSYPMAUUILQ-JLHYYAGUSA-N
XLogP4.20
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

(E)-1-[5-[(dimethylamino)methyl]-2-hydroxy-4-methoxyphenyl]-3-phenylprop-2-en-1-one
CID 44578090
(E)-3-(4-chlorophenyl)-1-[5-(diethylaminomethyl)-4-ethoxy-2-hydroxyphenyl]prop-2-en-1-one
CID 44601241
(E)-3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-4-methoxy-5-[(2-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one
CID 175987762
(E)-3-[4-(diethylamino)phenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 7594013
(E)-3-[4-(diethylamino)phenyl]-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 7947842
3-[4-(dimethylamino)phenyl]-2-methyl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;3-[4-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 161398209
1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 25201046
9-[4-(dimethylamino)phenyl]-1-(4-hydroxy-3-methoxyphenyl)nona-1,6,8-triene-3,5-dione
CID 175142362
5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-6-methoxy-1,3-benzoxathiol-2-one
CID 16724847
(E)-3-(3-butoxy-4-methoxyphenyl)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one
CID 89411428
(E)-1-(2,4-dihydroxy-3,5-diiodophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 11731191
(E)-1-(5-acetyl-2,4-dihydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 6447960

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-(diethylaminomethyl)-2-hydroxy-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[5-(diethylaminomethyl)-2-hydroxy-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one (CID 175987777) is (E)-1-[5-(diethylaminomethyl)-2-hydroxy-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[5-(diethylaminomethyl)-2-hydroxy-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[5-(diethylaminomethyl)-2-hydroxy-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one is CCN(CC)Cc1cc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)cc1OC.
What is the InChIKey of (E)-1-[5-(diethylaminomethyl)-2-hydroxy-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The InChIKey is BXPHSYPMAUUILQ-JLHYYAGUSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-6-25(7-2)16-18-14-20(22(27)15-23(18)28-5)21(26)13-10-17-8-11-19(12-9-17)24(3)4/h8-15,27H,6-7,16H2,1-5H3/b13-10+.
What are the key properties of (E)-1-[5-(diethylaminomethyl)-2-hydroxy-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
(E)-1-[5-(diethylaminomethyl)-2-hydroxy-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one has a molecular weight of 382.50 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-(diethylaminomethyl)-2-hydroxy-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one is sourced from PubChem (CID 175987777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).