1-[3-[4-(dibenzylamino)-2,6-dimethylphenoxy]-2-methoxy-6-phenylmethoxyphenyl]ethanone

C38H37NO4 — CID 139998717

IUPAC1-[3-[4-(dibenzylamino)-2,6-dimethylphenoxy]-2-methoxy-6-phenylmethoxyphenyl]ethanone
SMILESCOc1c(Oc2c(C)cc(N(Cc3ccccc3)Cc3ccccc3)cc2C)ccc(OCc2ccccc2)c1C(C)=O
InChIInChI=1S/C38H37NO4/c1-27-22-33(39(24-30-14-8-5-9-15-30)25-31-16-10-6-11-17-31)23-28(2)37(27)43-35-21-20-34(36(29(3)40)38(35)41-4)42-26-32-18-12-7-13-19-32/h5-23H,24-26H2,1-4H3
InChIKeyACPQNLWBROOCBI-UHFFFAOYSA-N
MW571.72 g/mol
LogP9.09
Rot. Bonds12

About 1-[3-[4-(dibenzylamino)-2,6-dimethylphenoxy]-2-methoxy-6-phenylmethoxyphenyl]ethanone

1-[3-[4-(dibenzylamino)-2,6-dimethylphenoxy]-2-methoxy-6-phenylmethoxyphenyl]ethanone (PubChem CID 139998717) has the molecular formula C38H37NO4 and a molecular weight of 571.72 g/mol. Its IUPAC name is 1-[3-[4-(dibenzylamino)-2,6-dimethylphenoxy]-2-methoxy-6-phenylmethoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[4-(dibenzylamino)-2,6-dimethylphenoxy]-2-methoxy-6-phenylmethoxyphenyl]ethanone
PubChem CID139998717
Molecular FormulaC38H37NO4
Molecular Weight571.72 g/mol
Exact Mass571.27
IUPAC Name1-[3-[4-(dibenzylamino)-2,6-dimethylphenoxy]-2-methoxy-6-phenylmethoxyphenyl]ethanone
SMILESCOc1c(Oc2c(C)cc(N(Cc3ccccc3)Cc3ccccc3)cc2C)ccc(OCc2ccccc2)c1C(C)=O
InChIInChI=1S/C38H37NO4/c1-27-22-33(39(24-30-14-8-5-9-15-30)25-31-16-10-6-11-17-31)23-28(2)37(27)43-35-21-20-34(36(29(3)40)38(35)41-4)42-26-32-18-12-7-13-19-32/h5-23H,24-26H2,1-4H3
InChIKeyACPQNLWBROOCBI-UHFFFAOYSA-N
XLogP9.09
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.72
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3-[4-(dibenzylamino)-2,6-dimethylphenoxy]-2-methoxy-6-phenylmethoxyphenyl]ethanone 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

1-[2-methoxy-3-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]-6-phenylmethoxyphenyl]ethanone
CID 21110562
1-(2,3,6-trimethoxy-4-phenylmethoxyphenyl)ethanone
CID 139365460
bis[3-acetyl-2,4-bis(phenylmethoxy)phenyl]iodanium
CID 23031244
methyl 6-acetyl-2-methoxy-3-phenylmethoxybenzoate
CID 91864043
3-acetyl-4,6-bis(methoxymethoxy)-2-phenylmethoxybenzaldehyde
CID 146193205
1-(4-methoxy-3-phenylmethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 141465485
(3-methyl-4-phenylmethoxyphenyl) acetate
CID 129245175
1-(3,5-dimethyl-2-phenylmethoxyphenyl)ethanone
CID 70039438
3-fluoro-4-methoxy-5-phenylmethoxybenzaldehyde
CID 563706
3-hydroxy-4-methoxy-5-phenylmethoxybenzaldehyde
CID 45257691
phenyl 3-methoxy-2,5-dimethyl-6-phenylmethoxybenzoate
CID 88854777
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(dibenzylamino)-2,6-dimethylphenoxy]-2-methoxy-6-phenylmethoxyphenyl]ethanone?
The IUPAC name of 1-[3-[4-(dibenzylamino)-2,6-dimethylphenoxy]-2-methoxy-6-phenylmethoxyphenyl]ethanone (CID 139998717) is 1-[3-[4-(dibenzylamino)-2,6-dimethylphenoxy]-2-methoxy-6-phenylmethoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[4-(dibenzylamino)-2,6-dimethylphenoxy]-2-methoxy-6-phenylmethoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[4-(dibenzylamino)-2,6-dimethylphenoxy]-2-methoxy-6-phenylmethoxyphenyl]ethanone is COc1c(Oc2c(C)cc(N(Cc3ccccc3)Cc3ccccc3)cc2C)ccc(OCc2ccccc2)c1C(C)=O.
What is the InChIKey of 1-[3-[4-(dibenzylamino)-2,6-dimethylphenoxy]-2-methoxy-6-phenylmethoxyphenyl]ethanone?
The InChIKey is ACPQNLWBROOCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37NO4/c1-27-22-33(39(24-30-14-8-5-9-15-30)25-31-16-10-6-11-17-31)23-28(2)37(27)43-35-21-20-34(36(29(3)40)38(35)41-4)42-26-32-18-12-7-13-19-32/h5-23H,24-26H2,1-4H3.
What are the key properties of 1-[3-[4-(dibenzylamino)-2,6-dimethylphenoxy]-2-methoxy-6-phenylmethoxyphenyl]ethanone?
1-[3-[4-(dibenzylamino)-2,6-dimethylphenoxy]-2-methoxy-6-phenylmethoxyphenyl]ethanone has a molecular weight of 571.72 g/mol, XLogP of 9.09, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(dibenzylamino)-2,6-dimethylphenoxy]-2-methoxy-6-phenylmethoxyphenyl]ethanone is sourced from PubChem (CID 139998717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).