2-[4-[(1R)-3-(dimethylamino)-1-phenylpropoxy]-3-methoxyphenyl]-2-hydroxy-1-phenylethanone

C26H29NO4 — CID 121407741

IUPAC2-[4-[(1R)-3-(dimethylamino)-1-phenylpropoxy]-3-methoxyphenyl]-2-hydroxy-1-phenylethanone
SMILESCOc1cc(C(O)C(=O)c2ccccc2)ccc1O[C@H](CCN(C)C)c1ccccc1
InChIInChI=1S/C26H29NO4/c1-27(2)17-16-22(19-10-6-4-7-11-19)31-23-15-14-21(18-24(23)30-3)26(29)25(28)20-12-8-5-9-13-20/h4-15,18,22,26,29H,16-17H2,1-3H3/t22-,26?/m1/s1
InChIKeyWRZBBUBRKKUAOC-FPSALIRRSA-N
MW419.52 g/mol
LogP4.68
Rot. Bonds10

About 2-[4-[(1R)-3-(dimethylamino)-1-phenylpropoxy]-3-methoxyphenyl]-2-hydroxy-1-phenylethanone

2-[4-[(1R)-3-(dimethylamino)-1-phenylpropoxy]-3-methoxyphenyl]-2-hydroxy-1-phenylethanone (PubChem CID 121407741) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is 2-[4-[(1R)-3-(dimethylamino)-1-phenylpropoxy]-3-methoxyphenyl]-2-hydroxy-1-phenylethanone.

Molecular Properties

Compound Name2-[4-[(1R)-3-(dimethylamino)-1-phenylpropoxy]-3-methoxyphenyl]-2-hydroxy-1-phenylethanone
PubChem CID121407741
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name2-[4-[(1R)-3-(dimethylamino)-1-phenylpropoxy]-3-methoxyphenyl]-2-hydroxy-1-phenylethanone
SMILESCOc1cc(C(O)C(=O)c2ccccc2)ccc1O[C@H](CCN(C)C)c1ccccc1
InChIInChI=1S/C26H29NO4/c1-27(2)17-16-22(19-10-6-4-7-11-19)31-23-15-14-21(18-24(23)30-3)26(29)25(28)20-12-8-5-9-13-20/h4-15,18,22,26,29H,16-17H2,1-3H3/t22-,26?/m1/s1
InChIKeyWRZBBUBRKKUAOC-FPSALIRRSA-N
XLogP4.68
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-hydroxy-2-(4-methoxy-3-methylphenyl)-1-phenylethanone
CID 129094734
2-[[(3R)-3-(2-methoxyphenoxy)-3-phenylpropyl]-methylamino]acetic acid
CID 101120687
4-[2-(dimethylamino)-1-phenylethoxy]-3-methoxybenzoic acid
CID 121407546
N,N-dimethyl-3-phenyl-3-(2-phenylmethoxyphenoxy)propan-1-amine
CID 3061511
tert-butyl N-[(3R)-3-(2-methoxyphenoxy)-3-phenylpropyl]-N-methylcarbamate
CID 142700885
sodium 4-[(1R)-2-(dimethylamino)-1-phenylethoxy]-3-methoxybenzoate
CID 140821135
[4-[3-(dimethylamino)-1-phenylpropoxy]-3-methylphenyl] acetate
CID 67067621
4-[3-(dimethylamino)-1-phenylpropoxy]-3-methoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 121407591
2,2-bis(3,4-dimethoxyphenyl)-1-phenylethanone
CID 71357609
N,N-dimethyl-3-phenyl-3-(2-prop-2-enylphenoxy)propan-1-amine;oxalic acid
CID 12807425
2-hydroxy-1-(4-methoxy-3-methylphenyl)-2-phenylethanone
CID 129094735
3-(1-benzylpiperidin-4-yl)-1-[4-[3-(dimethylamino)-1-(2-methoxyphenoxy)propyl]phenyl]propan-1-one
CID 139836303

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R)-3-(dimethylamino)-1-phenylpropoxy]-3-methoxyphenyl]-2-hydroxy-1-phenylethanone?
The IUPAC name of 2-[4-[(1R)-3-(dimethylamino)-1-phenylpropoxy]-3-methoxyphenyl]-2-hydroxy-1-phenylethanone (CID 121407741) is 2-[4-[(1R)-3-(dimethylamino)-1-phenylpropoxy]-3-methoxyphenyl]-2-hydroxy-1-phenylethanone.
What is the SMILES notation for 2-[4-[(1R)-3-(dimethylamino)-1-phenylpropoxy]-3-methoxyphenyl]-2-hydroxy-1-phenylethanone?
The canonical SMILES for 2-[4-[(1R)-3-(dimethylamino)-1-phenylpropoxy]-3-methoxyphenyl]-2-hydroxy-1-phenylethanone is COc1cc(C(O)C(=O)c2ccccc2)ccc1O[C@H](CCN(C)C)c1ccccc1.
What is the InChIKey of 2-[4-[(1R)-3-(dimethylamino)-1-phenylpropoxy]-3-methoxyphenyl]-2-hydroxy-1-phenylethanone?
The InChIKey is WRZBBUBRKKUAOC-FPSALIRRSA-N. The full InChI is InChI=1S/C26H29NO4/c1-27(2)17-16-22(19-10-6-4-7-11-19)31-23-15-14-21(18-24(23)30-3)26(29)25(28)20-12-8-5-9-13-20/h4-15,18,22,26,29H,16-17H2,1-3H3/t22-,26?/m1/s1.
What are the key properties of 2-[4-[(1R)-3-(dimethylamino)-1-phenylpropoxy]-3-methoxyphenyl]-2-hydroxy-1-phenylethanone?
2-[4-[(1R)-3-(dimethylamino)-1-phenylpropoxy]-3-methoxyphenyl]-2-hydroxy-1-phenylethanone has a molecular weight of 419.52 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R)-3-(dimethylamino)-1-phenylpropoxy]-3-methoxyphenyl]-2-hydroxy-1-phenylethanone is sourced from PubChem (CID 121407741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).