methyl 2-hydroxy-4-naphthalen-2-yl-5-oxo-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate

C21H20O5 — CID 102491815

IUPACmethyl 2-hydroxy-4-naphthalen-2-yl-5-oxo-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate
SMILESCOC(=O)C1(O)CC(c2ccc3ccccc3c2)C2=C(CCCC2=O)O1
InChIInChI=1S/C21H20O5/c1-25-20(23)21(24)12-16(19-17(22)7-4-8-18(19)26-21)15-10-9-13-5-2-3-6-14(13)11-15/h2-3,5-6,9-11,16,24H,4,7-8,12H2,1H3
InChIKeyNSKSDPMHFLOTDR-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.21
Rot. Bonds2

About methyl 2-hydroxy-4-naphthalen-2-yl-5-oxo-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate

methyl 2-hydroxy-4-naphthalen-2-yl-5-oxo-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate (PubChem CID 102491815) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is methyl 2-hydroxy-4-naphthalen-2-yl-5-oxo-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-hydroxy-4-naphthalen-2-yl-5-oxo-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate
PubChem CID102491815
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Namemethyl 2-hydroxy-4-naphthalen-2-yl-5-oxo-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate
SMILESCOC(=O)C1(O)CC(c2ccc3ccccc3c2)C2=C(CCCC2=O)O1
InChIInChI=1S/C21H20O5/c1-25-20(23)21(24)12-16(19-17(22)7-4-8-18(19)26-21)15-10-9-13-5-2-3-6-14(13)11-15/h2-3,5-6,9-11,16,24H,4,7-8,12H2,1H3
InChIKeyNSKSDPMHFLOTDR-UHFFFAOYSA-N
XLogP3.21
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-hydroxy-4-naphthalen-2-yl-5-oxo-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-hydroxy-7,7-dimethyl-4-naphthalen-2-yl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate
CID 72666625
methyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate
CID 11002036
methyl (2S,4R)-2-hydroxy-4-phenyl-3,4-dihydrobenzo[h]chromene-2-carboxylate
CID 56931553
ethyl (2R,4S)-2-hydroxy-8-oxo-4-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3H-chromene-2-carboxylate
CID 53495215
methyl 2-fluoro-3-naphthalen-2-ylspiro[3.3]heptane-2-carboxylate
CID 176901929
methyl 4-(4-fluorophenyl)-2-hydroxy-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate
CID 134944898
methyl (6aS,7S,12bS)-12-oxo-7-phenyl-6,7,9,10,11,12b-hexahydrochromeno[3,4-c]chromene-6a-carboxylate
CID 102422377
2-[(1S,2S)-4,4-dimethyl-2-naphthalen-2-ylcyclopentyl]naphthalene
CID 132563382
methyl (2R,4R)-9-chloro-2-hydroxy-5-oxo-4-phenyl-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate
CID 11784013
methyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 679293
methyl (1S,2S,4S,5R)-2-hydroxy-4-naphthalen-2-yl-2,5-diphenylcyclopentane-1-carboxylate
CID 101480183
5,5-dimethyl-4-naphthalen-2-yl-1,3-oxazolidin-2-one
CID 85177233

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-4-naphthalen-2-yl-5-oxo-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate?
The IUPAC name of methyl 2-hydroxy-4-naphthalen-2-yl-5-oxo-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate (CID 102491815) is methyl 2-hydroxy-4-naphthalen-2-yl-5-oxo-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate.
What is the SMILES notation for methyl 2-hydroxy-4-naphthalen-2-yl-5-oxo-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate?
The canonical SMILES for methyl 2-hydroxy-4-naphthalen-2-yl-5-oxo-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate is COC(=O)C1(O)CC(c2ccc3ccccc3c2)C2=C(CCCC2=O)O1.
What is the InChIKey of methyl 2-hydroxy-4-naphthalen-2-yl-5-oxo-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate?
The InChIKey is NSKSDPMHFLOTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5/c1-25-20(23)21(24)12-16(19-17(22)7-4-8-18(19)26-21)15-10-9-13-5-2-3-6-14(13)11-15/h2-3,5-6,9-11,16,24H,4,7-8,12H2,1H3.
What are the key properties of methyl 2-hydroxy-4-naphthalen-2-yl-5-oxo-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate?
methyl 2-hydroxy-4-naphthalen-2-yl-5-oxo-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-4-naphthalen-2-yl-5-oxo-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate is sourced from PubChem (CID 102491815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).