ethyl 2-hydroxy-7,7-dimethyl-4-naphthalen-2-yl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate

C24H26O5 — CID 72666625

IUPACethyl 2-hydroxy-7,7-dimethyl-4-naphthalen-2-yl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate
SMILESCCOC(=O)C1(O)CC(c2ccc3ccccc3c2)C2=C(CC(C)(C)CC2=O)O1
InChIInChI=1S/C24H26O5/c1-4-28-22(26)24(27)12-18(17-10-9-15-7-5-6-8-16(15)11-17)21-19(25)13-23(2,3)14-20(21)29-24/h5-11,18,27H,4,12-14H2,1-3H3
InChIKeyVLCFRQQBVJIBRW-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.24
Rot. Bonds3

About ethyl 2-hydroxy-7,7-dimethyl-4-naphthalen-2-yl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate

ethyl 2-hydroxy-7,7-dimethyl-4-naphthalen-2-yl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate (PubChem CID 72666625) has the molecular formula C24H26O5 and a molecular weight of 394.47 g/mol. Its IUPAC name is ethyl 2-hydroxy-7,7-dimethyl-4-naphthalen-2-yl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-hydroxy-7,7-dimethyl-4-naphthalen-2-yl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate
PubChem CID72666625
Molecular FormulaC24H26O5
Molecular Weight394.47 g/mol
Exact Mass394.18
IUPAC Nameethyl 2-hydroxy-7,7-dimethyl-4-naphthalen-2-yl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate
SMILESCCOC(=O)C1(O)CC(c2ccc3ccccc3c2)C2=C(CC(C)(C)CC2=O)O1
InChIInChI=1S/C24H26O5/c1-4-28-22(26)24(27)12-18(17-10-9-15-7-5-6-8-16(15)11-17)21-19(25)13-23(2,3)14-20(21)29-24/h5-11,18,27H,4,12-14H2,1-3H3
InChIKeyVLCFRQQBVJIBRW-UHFFFAOYSA-N
XLogP4.24
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-hydroxy-7,7-dimethyl-4-naphthalen-2-yl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate
CID 11002036
methyl 2-hydroxy-4-naphthalen-2-yl-5-oxo-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate
CID 102491815
ethyl 2-hydroxy-4-oxo-3H-benzo[g]chromene-2-carboxylate
CID 14376499
trans-ethyl (1R,2S)-2-naphthalen-2-yl-1-nitrocyclopropane-1-carboxylate
CID 134842345
ethyl (2R,4S)-2-hydroxy-8-oxo-4-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3H-chromene-2-carboxylate
CID 53495215
12-(4-methoxyphenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one
CID 101493789
7-(4-chlorophenyl)-10,10-dimethyl-9,11-dihydro-7H-naphtho[1,2-b]chromen-8-one
CID 46210278
ethyl 2-amino-7,7-dimethyl-4-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3118120
methyl 2-amino-4-(2-ethoxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3158964
ethyl 2-[(1S,9R)-5,5-dimethyl-3-oxo-8-oxa-10-azatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraen-10-yl]acetate
CID 46236346
ethyl (4S)-2-amino-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 6958405
ethyl (4S)-4-anthracen-9-yl-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6967117

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-7,7-dimethyl-4-naphthalen-2-yl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate?
The IUPAC name of ethyl 2-hydroxy-7,7-dimethyl-4-naphthalen-2-yl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate (CID 72666625) is ethyl 2-hydroxy-7,7-dimethyl-4-naphthalen-2-yl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate.
What is the SMILES notation for ethyl 2-hydroxy-7,7-dimethyl-4-naphthalen-2-yl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate?
The canonical SMILES for ethyl 2-hydroxy-7,7-dimethyl-4-naphthalen-2-yl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate is CCOC(=O)C1(O)CC(c2ccc3ccccc3c2)C2=C(CC(C)(C)CC2=O)O1.
What is the InChIKey of ethyl 2-hydroxy-7,7-dimethyl-4-naphthalen-2-yl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate?
The InChIKey is VLCFRQQBVJIBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O5/c1-4-28-22(26)24(27)12-18(17-10-9-15-7-5-6-8-16(15)11-17)21-19(25)13-23(2,3)14-20(21)29-24/h5-11,18,27H,4,12-14H2,1-3H3.
What are the key properties of ethyl 2-hydroxy-7,7-dimethyl-4-naphthalen-2-yl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate?
ethyl 2-hydroxy-7,7-dimethyl-4-naphthalen-2-yl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate has a molecular weight of 394.47 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-7,7-dimethyl-4-naphthalen-2-yl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate is sourced from PubChem (CID 72666625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).