methyl 4-[1-(4-benzhydrylidenepiperidin-1-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzoate

C30H31NO5 — CID 23652990

IUPACmethyl 4-[1-(4-benzhydrylidenepiperidin-1-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzoate
SMILESCOC(=O)c1ccc(OC(C)C(=O)N2CCC(=C(c3ccccc3)c3ccccc3)CC2)c(OC)c1
InChIInChI=1S/C30H31NO5/c1-21(36-26-15-14-25(30(33)35-3)20-27(26)34-2)29(32)31-18-16-24(17-19-31)28(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-15,20-21H,16-19H2,1-3H3
InChIKeyDKFXWKQWHPVAGJ-UHFFFAOYSA-N
MW485.58 g/mol
LogP5.37
Rot. Bonds7

About methyl 4-[1-(4-benzhydrylidenepiperidin-1-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzoate

methyl 4-[1-(4-benzhydrylidenepiperidin-1-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzoate (PubChem CID 23652990) has the molecular formula C30H31NO5 and a molecular weight of 485.58 g/mol. Its IUPAC name is methyl 4-[1-(4-benzhydrylidenepiperidin-1-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[1-(4-benzhydrylidenepiperidin-1-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzoate
PubChem CID23652990
Molecular FormulaC30H31NO5
Molecular Weight485.58 g/mol
Exact Mass485.22
IUPAC Namemethyl 4-[1-(4-benzhydrylidenepiperidin-1-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzoate
SMILESCOC(=O)c1ccc(OC(C)C(=O)N2CCC(=C(c3ccccc3)c3ccccc3)CC2)c(OC)c1
InChIInChI=1S/C30H31NO5/c1-21(36-26-15-14-25(30(33)35-3)20-27(26)34-2)29(32)31-18-16-24(17-19-31)28(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-15,20-21H,16-19H2,1-3H3
InChIKeyDKFXWKQWHPVAGJ-UHFFFAOYSA-N
XLogP5.37
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[1-(4-benzhydrylidenepiperidin-1-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzoate with MolForge

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Related Compounds

2-(4-acetyl-2-methoxyphenoxy)-1-(4-benzhydrylidenepiperidin-1-yl)propan-1-one
CID 143596057
methyl 3-methoxy-4-[(1S)-1-phenylethoxy]benzoate
CID 121407788
methyl 4-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]oxy-3-methoxybenzoate
CID 92752909
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 7766907
methyl 3-methoxy-4-(1-nitroso-1-oxopropan-2-yl)oxybenzoate
CID 89049425
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
3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxybenzoic acid
CID 2981353
methyl 3-methoxy-4-[1-[2-methyl-4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzoate
CID 143152172
4-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzaldehyde
CID 28537211

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(4-benzhydrylidenepiperidin-1-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzoate?
The IUPAC name of methyl 4-[1-(4-benzhydrylidenepiperidin-1-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzoate (CID 23652990) is methyl 4-[1-(4-benzhydrylidenepiperidin-1-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[1-(4-benzhydrylidenepiperidin-1-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzoate?
The canonical SMILES for methyl 4-[1-(4-benzhydrylidenepiperidin-1-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzoate is COC(=O)c1ccc(OC(C)C(=O)N2CCC(=C(c3ccccc3)c3ccccc3)CC2)c(OC)c1.
What is the InChIKey of methyl 4-[1-(4-benzhydrylidenepiperidin-1-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzoate?
The InChIKey is DKFXWKQWHPVAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO5/c1-21(36-26-15-14-25(30(33)35-3)20-27(26)34-2)29(32)31-18-16-24(17-19-31)28(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-15,20-21H,16-19H2,1-3H3.
What are the key properties of methyl 4-[1-(4-benzhydrylidenepiperidin-1-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzoate?
methyl 4-[1-(4-benzhydrylidenepiperidin-1-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzoate has a molecular weight of 485.58 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(4-benzhydrylidenepiperidin-1-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzoate is sourced from PubChem (CID 23652990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).