methyl 2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]cyclohexene-1-carboxylate

C21H23NO4 — CID 69090806

IUPACmethyl 2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]cyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(NC(=O)CCc2ccc3cc(O)ccc3c2)CCCC1
InChIInChI=1S/C21H23NO4/c1-26-21(25)18-4-2-3-5-19(18)22-20(24)11-7-14-6-8-16-13-17(23)10-9-15(16)12-14/h6,8-10,12-13,23H,2-5,7,11H2,1H3,(H,22,24)
InChIKeyUHUYFRFTAKQXPD-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.60
Rot. Bonds5

About methyl 2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]cyclohexene-1-carboxylate

methyl 2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]cyclohexene-1-carboxylate (PubChem CID 69090806) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]cyclohexene-1-carboxylate
PubChem CID69090806
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Namemethyl 2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]cyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(NC(=O)CCc2ccc3cc(O)ccc3c2)CCCC1
InChIInChI=1S/C21H23NO4/c1-26-21(25)18-4-2-3-5-19(18)22-20(24)11-7-14-6-8-16-13-17(23)10-9-15(16)12-14/h6,8-10,12-13,23H,2-5,7,11H2,1H3,(H,22,24)
InChIKeyUHUYFRFTAKQXPD-UHFFFAOYSA-N
XLogP3.60
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(6-fluoro-3-pyridinyl)-2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]cyclohexene-1-carboxylic acid
CID 24811550
methyl 2-[3-[3-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-1,2-oxazol-5-yl]propanoylamino]cyclohexene-1-carboxylate
CID 58775760
2-(3-naphthalen-2-ylpropanoylamino)-5-phenylcyclohexene-1-carboxylic acid
CID 24811095
2-[3-(6-hydroxyimidazo[2,1-b][1,3]benzothiazol-2-yl)propanoylamino]cyclohexene-1-carboxylic acid
CID 15986931
3-[6-(3-hydrazinyl-3-oxopropyl)naphthalen-2-yl]propanehydrazide
CID 166059452
3-[5-(6-hydroxynaphthalen-2-yl)pentanoylamino]thiophene-2-carboxylic acid
CID 24765202
methyl 2-(carbamoylamino)cyclopentene-1-carboxylate
CID 67173697
N-methyl-3-naphthalen-2-ylpropanamide
CID 47293107
N'-methyl-3-(6-methylnaphthalen-2-yl)propanehydrazide
CID 116846437
ethane;6-propylnaphthalen-2-ol
CID 171088500
methyl 4,5-dimethoxy-2-[3-(4-methoxyphenyl)propanoylamino]benzoate
CID 5305505
N-(3-hydroxyphenyl)-4-(4-methoxyphenyl)butanamide
CID 122135780

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]cyclohexene-1-carboxylate?
The IUPAC name of methyl 2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]cyclohexene-1-carboxylate (CID 69090806) is methyl 2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]cyclohexene-1-carboxylate.
What is the SMILES notation for methyl 2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]cyclohexene-1-carboxylate?
The canonical SMILES for methyl 2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]cyclohexene-1-carboxylate is COC(=O)C1=C(NC(=O)CCc2ccc3cc(O)ccc3c2)CCCC1.
What is the InChIKey of methyl 2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]cyclohexene-1-carboxylate?
The InChIKey is UHUYFRFTAKQXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-26-21(25)18-4-2-3-5-19(18)22-20(24)11-7-14-6-8-16-13-17(23)10-9-15(16)12-14/h6,8-10,12-13,23H,2-5,7,11H2,1H3,(H,22,24).
What are the key properties of methyl 2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]cyclohexene-1-carboxylate?
methyl 2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]cyclohexene-1-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]cyclohexene-1-carboxylate is sourced from PubChem (CID 69090806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).