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

C20H22O3 — CID 2276382

IUPAC(7S)-2-butyl-3-methyl-7-phenyl-7,8-dihydro-6H-chromene-4,5-dione
SMILESCCCCc1oc2c(c(=O)c1C)C(=O)C[C@@H](c1ccccc1)C2
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/t15-/m1/s1
InChIKeyLZZDOJDUUQQOKA-OAHLLOKOSA-N
MW310.39 g/mol
LogP4.20
Rot. Bonds4

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

(7S)-2-butyl-3-methyl-7-phenyl-7,8-dihydro-6H-chromene-4,5-dione (PubChem CID 2276382) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is (7S)-2-butyl-3-methyl-7-phenyl-7,8-dihydro-6H-chromene-4,5-dione.

Molecular Properties

Compound Name(7S)-2-butyl-3-methyl-7-phenyl-7,8-dihydro-6H-chromene-4,5-dione
PubChem CID2276382
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name(7S)-2-butyl-3-methyl-7-phenyl-7,8-dihydro-6H-chromene-4,5-dione
SMILESCCCCc1oc2c(c(=O)c1C)C(=O)C[C@@H](c1ccccc1)C2
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/t15-/m1/s1
InChIKeyLZZDOJDUUQQOKA-OAHLLOKOSA-N
XLogP4.20
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(7R)-2,3-dimethyl-7-phenyl-7,8-dihydro-6H-chromene-4,5-dione
CID 788400
2-butyl-3-methylchromen-4-one
CID 174299593
(6R)-3-butyl-2-(2-fluorophenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one
CID 7044907
(6S)-3-butyl-2-(2-fluorophenyl)-6-phenyl-6,7-dihydro-5H-indazol-4-one
CID 7044908
1-butyl-4-phenylpiperidine-2,6-dione
CID 58822038
3-[3-butylimino-3-(2-hydroxy-6-oxocyclohexen-1-yl)propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135539996
6,6-dimethyl-3-[2-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)ethyl]-5,7-dihydro-2,1-benzoxazol-4-one
CID 4512501
(4R)-2-butyl-4-phenylcyclopent-2-en-1-one
CID 11608201
3-[(3Z)-3-(2-hexylimino-4,4-dimethyl-6-oxocyclohexylidene)-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135627523
3-[2-(4-oxo-6,7-dihydro-5H-2,1-benzoxazol-3-yl)ethyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 4508106
(4R,5S)-4-benzoyl-1-butyl-3,5-diphenyl-4,5-dihydrocyclopenta[c]furan-6-one
CID 101467034
3-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(2-methylphenyl)iminopropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135540294

Frequently Asked Questions

What is the IUPAC name of (7S)-2-butyl-3-methyl-7-phenyl-7,8-dihydro-6H-chromene-4,5-dione?
The IUPAC name of (7S)-2-butyl-3-methyl-7-phenyl-7,8-dihydro-6H-chromene-4,5-dione (CID 2276382) is (7S)-2-butyl-3-methyl-7-phenyl-7,8-dihydro-6H-chromene-4,5-dione.
What is the SMILES notation for (7S)-2-butyl-3-methyl-7-phenyl-7,8-dihydro-6H-chromene-4,5-dione?
The canonical SMILES for (7S)-2-butyl-3-methyl-7-phenyl-7,8-dihydro-6H-chromene-4,5-dione is CCCCc1oc2c(c(=O)c1C)C(=O)C[C@@H](c1ccccc1)C2.
What is the InChIKey of (7S)-2-butyl-3-methyl-7-phenyl-7,8-dihydro-6H-chromene-4,5-dione?
The InChIKey is LZZDOJDUUQQOKA-OAHLLOKOSA-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/t15-/m1/s1.
What are the key properties of (7S)-2-butyl-3-methyl-7-phenyl-7,8-dihydro-6H-chromene-4,5-dione?
(7S)-2-butyl-3-methyl-7-phenyl-7,8-dihydro-6H-chromene-4,5-dione has a molecular weight of 310.39 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-butyl-3-methyl-7-phenyl-7,8-dihydro-6H-chromene-4,5-dione is sourced from PubChem (CID 2276382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).