4-hydroxy-3-[(3-methylphenyl)methylamino]-2-phenylcyclobut-2-en-1-one

C18H17NO2 — CID 10516801

IUPAC4-hydroxy-3-[(3-methylphenyl)methylamino]-2-phenylcyclobut-2-en-1-one
SMILESCc1cccc(CNC2=C(c3ccccc3)C(=O)C2O)c1
InChIInChI=1S/C18H17NO2/c1-12-6-5-7-13(10-12)11-19-16-15(17(20)18(16)21)14-8-3-2-4-9-14/h2-10,18-19,21H,11H2,1H3
InChIKeyJBEQPADEVMLDSD-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.44
Rot. Bonds4

About 4-hydroxy-3-[(3-methylphenyl)methylamino]-2-phenylcyclobut-2-en-1-one

4-hydroxy-3-[(3-methylphenyl)methylamino]-2-phenylcyclobut-2-en-1-one (PubChem CID 10516801) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-hydroxy-3-[(3-methylphenyl)methylamino]-2-phenylcyclobut-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-3-[(3-methylphenyl)methylamino]-2-phenylcyclobut-2-en-1-one
PubChem CID10516801
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name4-hydroxy-3-[(3-methylphenyl)methylamino]-2-phenylcyclobut-2-en-1-one
SMILESCc1cccc(CNC2=C(c3ccccc3)C(=O)C2O)c1
InChIInChI=1S/C18H17NO2/c1-12-6-5-7-13(10-12)11-19-16-15(17(20)18(16)21)14-8-3-2-4-9-14/h2-10,18-19,21H,11H2,1H3
InChIKeyJBEQPADEVMLDSD-UHFFFAOYSA-N
XLogP2.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-hydroxy-2-phenylethyl)-3-methylbenzamide
CID 2868810
(2S)-2-hydroxy-2-phenyl-N-[(1S)-1-phenylethyl]acetamide
CID 12641578
2-Butyl-4-hydroxy-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-2-en-1-one
CID 10495386
N-[(5-ethyl-2-fluorophenyl)methyl]-2-hydroxy-2-phenylacetamide
CID 68034740
2-Hydroxy-2-phenyl-N-(1-phenyl-ethyl)-acetamide
CID 572202
N-[(1R,2S)-1-hydroxy-1-(3-methylphenyl)propan-2-yl]benzamide
CID 135065543
4-Hydroxy-2-phenyl-3-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-2-en-1-one
CID 10640378
2-Butyl-3-[(4-fluorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one
CID 10730259
N-[(4-fluoro-3-methylphenyl)methyl]-2-hydroxy-2-phenylacetamide
CID 110882762
N-benzyl-2-(4-fluoro-3-methylphenyl)-2-hydroxyacetamide
CID 112465796
3-(Benzylamino)-1-(4-fluorophenyl)-2-hydroxypropan-1-one
CID 165448442
4-Hydroxy-2-phenyl-3-(prop-2-enylamino)cyclobut-2-en-1-one
CID 10632452

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(3-methylphenyl)methylamino]-2-phenylcyclobut-2-en-1-one?
The IUPAC name of 4-hydroxy-3-[(3-methylphenyl)methylamino]-2-phenylcyclobut-2-en-1-one (CID 10516801) is 4-hydroxy-3-[(3-methylphenyl)methylamino]-2-phenylcyclobut-2-en-1-one.
What is the SMILES notation for 4-hydroxy-3-[(3-methylphenyl)methylamino]-2-phenylcyclobut-2-en-1-one?
The canonical SMILES for 4-hydroxy-3-[(3-methylphenyl)methylamino]-2-phenylcyclobut-2-en-1-one is Cc1cccc(CNC2=C(c3ccccc3)C(=O)C2O)c1.
What is the InChIKey of 4-hydroxy-3-[(3-methylphenyl)methylamino]-2-phenylcyclobut-2-en-1-one?
The InChIKey is JBEQPADEVMLDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-12-6-5-7-13(10-12)11-19-16-15(17(20)18(16)21)14-8-3-2-4-9-14/h2-10,18-19,21H,11H2,1H3.
What are the key properties of 4-hydroxy-3-[(3-methylphenyl)methylamino]-2-phenylcyclobut-2-en-1-one?
4-hydroxy-3-[(3-methylphenyl)methylamino]-2-phenylcyclobut-2-en-1-one has a molecular weight of 279.34 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(3-methylphenyl)methylamino]-2-phenylcyclobut-2-en-1-one is sourced from PubChem (CID 10516801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).