4-(4-chlorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydrochromene-2,5-dione

C17H17ClO3 — CID 3804778

IUPAC4-(4-chlorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydrochromene-2,5-dione
SMILESCC1(C)CC(=O)C2=C(C1)OC(=O)CC2c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClO3/c1-17(2)8-13(19)16-12(7-15(20)21-14(16)9-17)10-3-5-11(18)6-4-10/h3-6,12H,7-9H2,1-2H3
InChIKeyGUFJCGMMWFBFRG-UHFFFAOYSA-N
MW304.77 g/mol
LogP4.01
Rot. Bonds1

About 4-(4-chlorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydrochromene-2,5-dione

4-(4-chlorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydrochromene-2,5-dione (PubChem CID 3804778) has the molecular formula C17H17ClO3 and a molecular weight of 304.77 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydrochromene-2,5-dione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydrochromene-2,5-dione
PubChem CID3804778
Molecular FormulaC17H17ClO3
Molecular Weight304.77 g/mol
Exact Mass304.09
IUPAC Name4-(4-chlorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydrochromene-2,5-dione
SMILESCC1(C)CC(=O)C2=C(C1)OC(=O)CC2c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClO3/c1-17(2)8-13(19)16-12(7-15(20)21-14(16)9-17)10-3-5-11(18)6-4-10/h3-6,12H,7-9H2,1-2H3
InChIKeyGUFJCGMMWFBFRG-UHFFFAOYSA-N
XLogP4.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.77
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(dimethylamino)phenyl]-7,7-dimethyl-3,4,6,8-tetrahydrochromene-2,5-dione
CID 3627833
3,3,6,6-tetramethyl-9-[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 12996042
ethyl (4S)-2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 985590
7-(4-chlorophenyl)-10,10-dimethyl-9,11-dihydro-7H-naphtho[1,2-b]chromen-8-one
CID 46210278
9-(4-fluorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 632712
9-(4-ethylphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1049991
2-methoxyethyl 2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3728052
9-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 3111503
benzyl (4S)-2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1005899
2-(6-chloro-3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione
CID 91935404
N-(4-chlorophenyl)-2-[2-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide
CID 126226416
9-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 4502468

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydrochromene-2,5-dione?
The IUPAC name of 4-(4-chlorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydrochromene-2,5-dione (CID 3804778) is 4-(4-chlorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydrochromene-2,5-dione.
What is the SMILES notation for 4-(4-chlorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydrochromene-2,5-dione?
The canonical SMILES for 4-(4-chlorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydrochromene-2,5-dione is CC1(C)CC(=O)C2=C(C1)OC(=O)CC2c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydrochromene-2,5-dione?
The InChIKey is GUFJCGMMWFBFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO3/c1-17(2)8-13(19)16-12(7-15(20)21-14(16)9-17)10-3-5-11(18)6-4-10/h3-6,12H,7-9H2,1-2H3.
What are the key properties of 4-(4-chlorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydrochromene-2,5-dione?
4-(4-chlorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydrochromene-2,5-dione has a molecular weight of 304.77 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydrochromene-2,5-dione is sourced from PubChem (CID 3804778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).