(2E)-2-[[4-(diethylamino)phenyl]methylidene]-1-(3,4,5-trimethoxyphenyl)butan-1-one

C24H31NO4 — CID 70146964

IUPAC(2E)-2-[[4-(diethylamino)phenyl]methylidene]-1-(3,4,5-trimethoxyphenyl)butan-1-one
SMILESCC/C(=C\c1ccc(N(CC)CC)cc1)C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C24H31NO4/c1-7-18(14-17-10-12-20(13-11-17)25(8-2)9-3)23(26)19-15-21(27-4)24(29-6)22(16-19)28-5/h10-16H,7-9H2,1-6H3/b18-14+
InChIKeyQUSQSIJNDZHSDP-NBVRZTHBSA-N
MW397.52 g/mol
LogP5.23
Rot. Bonds10

About (2E)-2-[[4-(diethylamino)phenyl]methylidene]-1-(3,4,5-trimethoxyphenyl)butan-1-one

(2E)-2-[[4-(diethylamino)phenyl]methylidene]-1-(3,4,5-trimethoxyphenyl)butan-1-one (PubChem CID 70146964) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is (2E)-2-[[4-(diethylamino)phenyl]methylidene]-1-(3,4,5-trimethoxyphenyl)butan-1-one.

Molecular Properties

Compound Name(2E)-2-[[4-(diethylamino)phenyl]methylidene]-1-(3,4,5-trimethoxyphenyl)butan-1-one
PubChem CID70146964
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name(2E)-2-[[4-(diethylamino)phenyl]methylidene]-1-(3,4,5-trimethoxyphenyl)butan-1-one
SMILESCC/C(=C\c1ccc(N(CC)CC)cc1)C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C24H31NO4/c1-7-18(14-17-10-12-20(13-11-17)25(8-2)9-3)23(26)19-15-21(27-4)24(29-6)22(16-19)28-5/h10-16H,7-9H2,1-6H3/b18-14+
InChIKeyQUSQSIJNDZHSDP-NBVRZTHBSA-N
XLogP5.23
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.23
H-Bond Donors ≤ 50
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

2-bromo-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 72739034
(E)-3-(4-methoxyphenyl)-2-phenyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 46226736
(Z)-2-chloro-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 14256100
(E)-4-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one
CID 53329969
(Z)-3-[4-(diethylamino)phenyl]-2-(2-methoxyphenyl)prop-2-enoic acid
CID 83951109
[4-[[[2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
CID 3732500
N-[[4-(diethylamino)phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 2330939
[7-(diethylamino)-3-methoxy-4-propanoyloxynaphthalen-1-yl] propanoate
CID 19909126
2-bromo-3-[3-(dimethylamino)-4-ethoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 173208501
3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 52941734
(Z)-2-(1,3-benzoxazol-2-yl)-3-pyridin-4-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 22307982
1-(4-amino-3-ethoxyphenyl)-2-[(2,3,4,5-tetramethoxyphenyl)methylidene]butan-1-one
CID 90906099

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-(diethylamino)phenyl]methylidene]-1-(3,4,5-trimethoxyphenyl)butan-1-one?
The IUPAC name of (2E)-2-[[4-(diethylamino)phenyl]methylidene]-1-(3,4,5-trimethoxyphenyl)butan-1-one (CID 70146964) is (2E)-2-[[4-(diethylamino)phenyl]methylidene]-1-(3,4,5-trimethoxyphenyl)butan-1-one.
What is the SMILES notation for (2E)-2-[[4-(diethylamino)phenyl]methylidene]-1-(3,4,5-trimethoxyphenyl)butan-1-one?
The canonical SMILES for (2E)-2-[[4-(diethylamino)phenyl]methylidene]-1-(3,4,5-trimethoxyphenyl)butan-1-one is CC/C(=C\c1ccc(N(CC)CC)cc1)C(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (2E)-2-[[4-(diethylamino)phenyl]methylidene]-1-(3,4,5-trimethoxyphenyl)butan-1-one?
The InChIKey is QUSQSIJNDZHSDP-NBVRZTHBSA-N. The full InChI is InChI=1S/C24H31NO4/c1-7-18(14-17-10-12-20(13-11-17)25(8-2)9-3)23(26)19-15-21(27-4)24(29-6)22(16-19)28-5/h10-16H,7-9H2,1-6H3/b18-14+.
What are the key properties of (2E)-2-[[4-(diethylamino)phenyl]methylidene]-1-(3,4,5-trimethoxyphenyl)butan-1-one?
(2E)-2-[[4-(diethylamino)phenyl]methylidene]-1-(3,4,5-trimethoxyphenyl)butan-1-one has a molecular weight of 397.52 g/mol, XLogP of 5.23, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-(diethylamino)phenyl]methylidene]-1-(3,4,5-trimethoxyphenyl)butan-1-one is sourced from PubChem (CID 70146964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).