ethyl 4-(4-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate

C20H23ClO5 — CID 46907005

IUPACethyl 4-(4-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate
SMILESCCOC(=O)C1(O)CC(c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)O1
InChIInChI=1S/C20H23ClO5/c1-4-25-18(23)20(24)9-14(12-5-7-13(21)8-6-12)17-15(22)10-19(2,3)11-16(17)26-20/h5-8,14,24H,4,9-11H2,1-3H3
InChIKeyRFVQRMREZSHATI-UHFFFAOYSA-N
MW378.85 g/mol
LogP3.74
Rot. Bonds3

About ethyl 4-(4-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate

ethyl 4-(4-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate (PubChem CID 46907005) has the molecular formula C20H23ClO5 and a molecular weight of 378.85 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate
PubChem CID46907005
Molecular FormulaC20H23ClO5
Molecular Weight378.85 g/mol
Exact Mass378.12
IUPAC Nameethyl 4-(4-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate
SMILESCCOC(=O)C1(O)CC(c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)O1
InChIInChI=1S/C20H23ClO5/c1-4-25-18(23)20(24)9-14(12-5-7-13(21)8-6-12)17-15(22)10-19(2,3)11-16(17)26-20/h5-8,14,24H,4,9-11H2,1-3H3
InChIKeyRFVQRMREZSHATI-UHFFFAOYSA-N
XLogP3.74
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.85
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(4-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate with MolForge

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Related Compounds

Ethyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate
CID 46907003
Ethyl 4-(4-fluorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate
CID 46907006
4-(4-Chlorophenyl)-4,6,7,8-tetrahydro-7,7-dimethyl-2H-1-benzopyran-2,5(3H)-dione
CID 3804778
9-(2-Chlorophenyl)-4a-hydroxy-3,3,7,7-tetramethyl-2,3,4,4a,7,8,9,9a-octahydro-1H-xanthene-1,5(6H)-dione
CID 379634
Ethyl 6-acetyl-4-(4-chlorophenyl)-2-fluoro-3,4-dihydropyran-2-carboxylate
CID 118351409
methyl (2S,3S,4R)-4-(4-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate
CID 132597869
4-(4-Chlorophenyl)-7,7-dimethyl-7,8-dihydro-4H-1-benzopyran-2,5(3H,6H)-dione
CID 1478260
10-(4-chlorophenyl)-2-(hydroxymethyl)-7,7-dimethyl-8,10-dihydro-6H-pyrano[3,2-b]chromene-4,9-dione
CID 49840010
methyl (4R)-2-hydroxy-5-oxo-4-phenyl-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate
CID 52951522
ethyl (4R)-2-hydroxy-5-oxo-4-phenyl-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate
CID 101474960
methyl (4R)-2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate
CID 101779625
methyl (2R,4S)-4-(4-chlorophenyl)-2-hydroxy-7-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate
CID 132578031

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate (CID 46907005) is ethyl 4-(4-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate is CCOC(=O)C1(O)CC(c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)O1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate?
The InChIKey is RFVQRMREZSHATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClO5/c1-4-25-18(23)20(24)9-14(12-5-7-13(21)8-6-12)17-15(22)10-19(2,3)11-16(17)26-20/h5-8,14,24H,4,9-11H2,1-3H3.
What are the key properties of ethyl 4-(4-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate?
ethyl 4-(4-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate has a molecular weight of 378.85 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate is sourced from PubChem (CID 46907005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).