2-(4-acetyl-2-methoxyphenoxy)-1-(4-benzhydrylidenepiperidin-1-yl)propan-1-one

C30H31NO4 — CID 143596057

IUPAC2-(4-acetyl-2-methoxyphenoxy)-1-(4-benzhydrylidenepiperidin-1-yl)propan-1-one
SMILESCOc1cc(C(C)=O)ccc1OC(C)C(=O)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H31NO4/c1-21(32)26-14-15-27(28(20-26)34-3)35-22(2)30(33)31-18-16-25(17-19-31)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,22H,16-19H2,1-3H3
InChIKeyUBMVDFXABHQQIL-UHFFFAOYSA-N
MW469.58 g/mol
LogP5.79
Rot. Bonds7

About 2-(4-acetyl-2-methoxyphenoxy)-1-(4-benzhydrylidenepiperidin-1-yl)propan-1-one

2-(4-acetyl-2-methoxyphenoxy)-1-(4-benzhydrylidenepiperidin-1-yl)propan-1-one (PubChem CID 143596057) has the molecular formula C30H31NO4 and a molecular weight of 469.58 g/mol. Its IUPAC name is 2-(4-acetyl-2-methoxyphenoxy)-1-(4-benzhydrylidenepiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(4-acetyl-2-methoxyphenoxy)-1-(4-benzhydrylidenepiperidin-1-yl)propan-1-one
PubChem CID143596057
Molecular FormulaC30H31NO4
Molecular Weight469.58 g/mol
Exact Mass469.23
IUPAC Name2-(4-acetyl-2-methoxyphenoxy)-1-(4-benzhydrylidenepiperidin-1-yl)propan-1-one
SMILESCOc1cc(C(C)=O)ccc1OC(C)C(=O)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H31NO4/c1-21(32)26-14-15-27(28(20-26)34-3)35-22(2)30(33)31-18-16-25(17-19-31)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,22H,16-19H2,1-3H3
InChIKeyUBMVDFXABHQQIL-UHFFFAOYSA-N
XLogP5.79
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-acetyl-2-methoxyphenoxy)-1-(4-benzhydrylidenepiperidin-1-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[1-(4-benzhydrylidenepiperidin-1-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzoate
CID 23652990
2-(4-acetyl-2-methoxyphenoxy)-2-phenylacetic acid
CID 43822990
1-[4-[phenyl(pyridin-3-yl)methylidene]piperidin-1-yl]-2-quinolin-5-yloxypropan-1-one
CID 23652986
(2S)-1-(azepan-1-yl)-2-(2-methoxyphenoxy)propan-1-one
CID 9173596
2-(2-methoxyphenoxy)-1-[4-[2-(2-methoxyphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981257
(2R)-2-(2-methoxyphenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 28839488
4-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzaldehyde
CID 28537211
(2S)-1-(4-benzylpiperazin-1-yl)-2-(2-methoxy-4-methylphenoxy)propan-1-one
CID 7694660
2-(2-methoxyphenoxy)-1-piperazin-1-ylpropan-1-one
CID 24705201
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxyphenoxy)propan-1-one
CID 40746157
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 7766907
(2R)-1-(4-ethylpiperazin-1-yl)-2-(2-methoxyphenoxy)propan-1-one
CID 9181761

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-2-methoxyphenoxy)-1-(4-benzhydrylidenepiperidin-1-yl)propan-1-one?
The IUPAC name of 2-(4-acetyl-2-methoxyphenoxy)-1-(4-benzhydrylidenepiperidin-1-yl)propan-1-one (CID 143596057) is 2-(4-acetyl-2-methoxyphenoxy)-1-(4-benzhydrylidenepiperidin-1-yl)propan-1-one.
What is the SMILES notation for 2-(4-acetyl-2-methoxyphenoxy)-1-(4-benzhydrylidenepiperidin-1-yl)propan-1-one?
The canonical SMILES for 2-(4-acetyl-2-methoxyphenoxy)-1-(4-benzhydrylidenepiperidin-1-yl)propan-1-one is COc1cc(C(C)=O)ccc1OC(C)C(=O)N1CCC(=C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-(4-acetyl-2-methoxyphenoxy)-1-(4-benzhydrylidenepiperidin-1-yl)propan-1-one?
The InChIKey is UBMVDFXABHQQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO4/c1-21(32)26-14-15-27(28(20-26)34-3)35-22(2)30(33)31-18-16-25(17-19-31)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,22H,16-19H2,1-3H3.
What are the key properties of 2-(4-acetyl-2-methoxyphenoxy)-1-(4-benzhydrylidenepiperidin-1-yl)propan-1-one?
2-(4-acetyl-2-methoxyphenoxy)-1-(4-benzhydrylidenepiperidin-1-yl)propan-1-one has a molecular weight of 469.58 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-2-methoxyphenoxy)-1-(4-benzhydrylidenepiperidin-1-yl)propan-1-one is sourced from PubChem (CID 143596057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).