1-[2-[(4-decoxyphenyl)methylamino]phenyl]-2-hydroxy-2-phenylethanone

C31H39NO3 — CID 70560936

IUPAC1-[2-[(4-decoxyphenyl)methylamino]phenyl]-2-hydroxy-2-phenylethanone
SMILESCCCCCCCCCCOc1ccc(CNc2ccccc2C(=O)C(O)c2ccccc2)cc1
InChIInChI=1S/C31H39NO3/c1-2-3-4-5-6-7-8-14-23-35-27-21-19-25(20-22-27)24-32-29-18-13-12-17-28(29)31(34)30(33)26-15-10-9-11-16-26/h9-13,15-22,30,32-33H,2-8,14,23-24H2,1H3
InChIKeyKDXCUTMYVMTOJL-UHFFFAOYSA-N
MW473.66 g/mol
LogP7.73
Rot. Bonds16

About 1-[2-[(4-decoxyphenyl)methylamino]phenyl]-2-hydroxy-2-phenylethanone

1-[2-[(4-decoxyphenyl)methylamino]phenyl]-2-hydroxy-2-phenylethanone (PubChem CID 70560936) has the molecular formula C31H39NO3 and a molecular weight of 473.66 g/mol. Its IUPAC name is 1-[2-[(4-decoxyphenyl)methylamino]phenyl]-2-hydroxy-2-phenylethanone.

Molecular Properties

Compound Name1-[2-[(4-decoxyphenyl)methylamino]phenyl]-2-hydroxy-2-phenylethanone
PubChem CID70560936
Molecular FormulaC31H39NO3
Molecular Weight473.66 g/mol
Exact Mass473.29
IUPAC Name1-[2-[(4-decoxyphenyl)methylamino]phenyl]-2-hydroxy-2-phenylethanone
SMILESCCCCCCCCCCOc1ccc(CNc2ccccc2C(=O)C(O)c2ccccc2)cc1
InChIInChI=1S/C31H39NO3/c1-2-3-4-5-6-7-8-14-23-35-27-21-19-25(20-22-27)24-32-29-18-13-12-17-28(29)31(34)30(33)26-15-10-9-11-16-26/h9-13,15-22,30,32-33H,2-8,14,23-24H2,1H3
InChIKeyKDXCUTMYVMTOJL-UHFFFAOYSA-N
XLogP7.73
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.66
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-heptoxyphenyl)methyl]-2-(3-phenylpropoxy)aniline
CID 54801229
N-[(4-hexoxyphenyl)methyl]-2-propan-2-ylaniline
CID 54800428
2-(2-ethoxyethoxy)-N-[(4-heptoxyphenyl)methyl]aniline
CID 54801750
N-[(4-pentoxyphenyl)methoxy]-2-(pyridin-4-ylmethylamino)benzamide
CID 58989953
4-[(4-heptoxyphenyl)methylamino]benzoic acid
CID 13079687
N-[(4-hexoxyphenyl)methyl]-4-phenoxyaniline
CID 54796706
4-heptoxy-N-[(4-phenylphenyl)methyl]aniline
CID 54799378
N-[(4-butoxyphenyl)methyl]-4-hexoxyaniline
CID 54798833
4-heptoxy-N-[(4-heptoxyphenyl)methyl]aniline
CID 54799653
2-[2-(4-decoxyphenyl)ethyl]benzoic acid
CID 67616913
[4-[hydroxy(phenyl)methyl]phenyl]-(4-octoxyphenyl)methanone
CID 57009230
3-[2-(benzylamino)phenyl]-3-oxo-2-phenylpropanoic acid
CID 174953023

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-decoxyphenyl)methylamino]phenyl]-2-hydroxy-2-phenylethanone?
The IUPAC name of 1-[2-[(4-decoxyphenyl)methylamino]phenyl]-2-hydroxy-2-phenylethanone (CID 70560936) is 1-[2-[(4-decoxyphenyl)methylamino]phenyl]-2-hydroxy-2-phenylethanone.
What is the SMILES notation for 1-[2-[(4-decoxyphenyl)methylamino]phenyl]-2-hydroxy-2-phenylethanone?
The canonical SMILES for 1-[2-[(4-decoxyphenyl)methylamino]phenyl]-2-hydroxy-2-phenylethanone is CCCCCCCCCCOc1ccc(CNc2ccccc2C(=O)C(O)c2ccccc2)cc1.
What is the InChIKey of 1-[2-[(4-decoxyphenyl)methylamino]phenyl]-2-hydroxy-2-phenylethanone?
The InChIKey is KDXCUTMYVMTOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO3/c1-2-3-4-5-6-7-8-14-23-35-27-21-19-25(20-22-27)24-32-29-18-13-12-17-28(29)31(34)30(33)26-15-10-9-11-16-26/h9-13,15-22,30,32-33H,2-8,14,23-24H2,1H3.
What are the key properties of 1-[2-[(4-decoxyphenyl)methylamino]phenyl]-2-hydroxy-2-phenylethanone?
1-[2-[(4-decoxyphenyl)methylamino]phenyl]-2-hydroxy-2-phenylethanone has a molecular weight of 473.66 g/mol, XLogP of 7.73, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-decoxyphenyl)methylamino]phenyl]-2-hydroxy-2-phenylethanone is sourced from PubChem (CID 70560936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).