methyl 4-[(2-hydroxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)methyl-methylamino]benzoate

C20H21NO4 — CID 20828930

IUPACmethyl 4-[(2-hydroxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)methyl-methylamino]benzoate
SMILESCOC(=O)c1ccc(N(C)Cc2c(O)ccc3c2CCCC3=O)cc1
InChIInChI=1S/C20H21NO4/c1-21(14-8-6-13(7-9-14)20(24)25-2)12-17-15-4-3-5-18(22)16(15)10-11-19(17)23/h6-11,23H,3-5,12H2,1-2H3
InChIKeyCKEVBXYSDIBXGW-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.33
Rot. Bonds4

About methyl 4-[(2-hydroxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)methyl-methylamino]benzoate

methyl 4-[(2-hydroxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)methyl-methylamino]benzoate (PubChem CID 20828930) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is methyl 4-[(2-hydroxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)methyl-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-hydroxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)methyl-methylamino]benzoate
PubChem CID20828930
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Namemethyl 4-[(2-hydroxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)methyl-methylamino]benzoate
SMILESCOC(=O)c1ccc(N(C)Cc2c(O)ccc3c2CCCC3=O)cc1
InChIInChI=1S/C20H21NO4/c1-21(14-8-6-13(7-9-14)20(24)25-2)12-17-15-4-3-5-18(22)16(15)10-11-19(17)23/h6-11,23H,3-5,12H2,1-2H3
InChIKeyCKEVBXYSDIBXGW-UHFFFAOYSA-N
XLogP3.33
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze methyl 4-[(2-hydroxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)methyl-methylamino]benzoate with MolForge

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Related Compounds

2-[4-(Diethylamino)-2-hydroxybenzoyl]benzoic acid
CID 79878
Hexyl 2-(4-(diethylamino)-2-hydroxybenzoyl)benzoate
CID 10111431
2-[4-(Dibutylamino)-2-hydroxybenzoyl]benzoic acid
CID 1910825
Dimethyl 1-[4-(ethoxycarbonyl)phenyl]-4-(3-hydroxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 1262617
4-[4-[[3-[3-(Dimethylamino)propyl]-4-methoxybenzoyl]amino]phenyl]-3-methylbenzoic acid
CID 10321355
Benzoic acid, 2-[4-(dipentylamino)-2-hydroxybenzoyl]-
CID 1910889
Benzoic acid, 2-[4-[ethyl(3-methylbutyl)amino]-2-hydroxybenzoyl]-
CID 3086329
Benzoic acid, 2-[4-[ethyl(4-methylphenyl)amino]-2-hydroxybenzoyl]-
CID 20221289
(4-Dimethylamino-phenyl)-(4-methoxy-naphthalen-1-yl)-methanone
CID 815403
2-(4-Dimethylamino-benzyl)-6-hydroxy-3,4-dihydro-2H-naphthalen-1-one
CID 11493096
Methyl 4-[(1,4-dihydroxy-2-naphthyl)methylamino]benzoate
CID 387584
1-{4-[4-(4-Methoxy-2,3-dimethylbenzyl)-1-piperazinyl]phenyl}ethanone
CID 1069898

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-hydroxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)methyl-methylamino]benzoate?
The IUPAC name of methyl 4-[(2-hydroxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)methyl-methylamino]benzoate (CID 20828930) is methyl 4-[(2-hydroxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)methyl-methylamino]benzoate.
What is the SMILES notation for methyl 4-[(2-hydroxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)methyl-methylamino]benzoate?
The canonical SMILES for methyl 4-[(2-hydroxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)methyl-methylamino]benzoate is COC(=O)c1ccc(N(C)Cc2c(O)ccc3c2CCCC3=O)cc1.
What is the InChIKey of methyl 4-[(2-hydroxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)methyl-methylamino]benzoate?
The InChIKey is CKEVBXYSDIBXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-21(14-8-6-13(7-9-14)20(24)25-2)12-17-15-4-3-5-18(22)16(15)10-11-19(17)23/h6-11,23H,3-5,12H2,1-2H3.
What are the key properties of methyl 4-[(2-hydroxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)methyl-methylamino]benzoate?
methyl 4-[(2-hydroxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)methyl-methylamino]benzoate has a molecular weight of 339.39 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-hydroxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)methyl-methylamino]benzoate is sourced from PubChem (CID 20828930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).