2-butyl-3-methyl-7-phenyl-7,8-dihydro-4H-chromene-4,5(6H)-dione

C20H22O3 — CID 2834772

IUPAC2-butyl-3-methyl-7-phenyl-7,8-dihydro-6H-chromene-4,5-dione
SMILESCCCCC1=C(C(=O)C2=C(O1)CC(CC2=O)C3=CC=CC=C3)C
InChIInChI=1S/C20H22O3/c1-3-4-10-17-13(2)20(22)19-16(21)11-15(12-18(19)23-17)14-8-6-5-7-9-14/h5-9,15H,3-4,10-12H2,1-2H3
InChIKeyLZZDOJDUUQQOKA-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.90
Rot. Bonds4

About 2-butyl-3-methyl-7-phenyl-7,8-dihydro-4H-chromene-4,5(6H)-dione

2-butyl-3-methyl-7-phenyl-7,8-dihydro-4H-chromene-4,5(6H)-dione (PubChem CID 2834772) has the molecular formula C20H22O3 and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-butyl-3-methyl-7-phenyl-7,8-dihydro-6H-chromene-4,5-dione.

Molecular Properties

Compound Name2-butyl-3-methyl-7-phenyl-7,8-dihydro-4H-chromene-4,5(6H)-dione
PubChem CID2834772
Molecular FormulaC20H22O3
Molecular Weight310.40 g/mol
Exact Mass310.16
IUPAC Name2-butyl-3-methyl-7-phenyl-7,8-dihydro-6H-chromene-4,5-dione
SMILESCCCCC1=C(C(=O)C2=C(O1)CC(CC2=O)C3=CC=CC=C3)C
InChIInChI=1S/C20H22O3/c1-3-4-10-17-13(2)20(22)19-16(21)11-15(12-18(19)23-17)14-8-6-5-7-9-14/h5-9,15H,3-4,10-12H2,1-2H3
InChIKeyLZZDOJDUUQQOKA-UHFFFAOYSA-N
XLogP3.90
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity561

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 115019
CID 115019
CID 623585
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CID 5172137
CID 5172137
CID 3258759
CID 3258759
CID 3298295
CID 3298295
CID 189985
CID 189985
CID 2886808
CID 2886808
CID 2920795
CID 2920795
CID 654773
CID 654773
CID 748688
CID 748688
CID 1049991
CID 1049991
CID 2834771
CID 2834771

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-methyl-7-phenyl-7,8-dihydro-4H-chromene-4,5(6H)-dione?
The IUPAC name of 2-butyl-3-methyl-7-phenyl-7,8-dihydro-4H-chromene-4,5(6H)-dione (CID 2834772) is 2-butyl-3-methyl-7-phenyl-7,8-dihydro-6H-chromene-4,5-dione.
What is the SMILES notation for 2-butyl-3-methyl-7-phenyl-7,8-dihydro-4H-chromene-4,5(6H)-dione?
The canonical SMILES for 2-butyl-3-methyl-7-phenyl-7,8-dihydro-4H-chromene-4,5(6H)-dione is CCCCC1=C(C(=O)C2=C(O1)CC(CC2=O)C3=CC=CC=C3)C.
What is the InChIKey of 2-butyl-3-methyl-7-phenyl-7,8-dihydro-4H-chromene-4,5(6H)-dione?
The InChIKey is LZZDOJDUUQQOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-3-4-10-17-13(2)20(22)19-16(21)11-15(12-18(19)23-17)14-8-6-5-7-9-14/h5-9,15H,3-4,10-12H2,1-2H3.
What are the key properties of 2-butyl-3-methyl-7-phenyl-7,8-dihydro-4H-chromene-4,5(6H)-dione?
2-butyl-3-methyl-7-phenyl-7,8-dihydro-4H-chromene-4,5(6H)-dione has a molecular weight of 310.40 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-methyl-7-phenyl-7,8-dihydro-4H-chromene-4,5(6H)-dione is sourced from PubChem (CID 2834772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).