(2S)-2-benzyl-2-methylbenzo[f]chromene-1,3-dione

C21H16O3 — CID 825143

IUPAC(2S)-2-benzyl-2-methylbenzo[f]chromene-1,3-dione
SMILESC[C@@]1(Cc2ccccc2)C(=O)Oc2ccc3ccccc3c2C1=O
InChIInChI=1S/C21H16O3/c1-21(13-14-7-3-2-4-8-14)19(22)18-16-10-6-5-9-15(16)11-12-17(18)24-20(21)23/h2-12H,13H2,1H3/t21-/m0/s1
InChIKeyXSIAKWGNPSDRLK-NRFANRHFSA-N
MW316.36 g/mol
LogP4.19
Rot. Bonds2

About (2S)-2-benzyl-2-methylbenzo[f]chromene-1,3-dione

(2S)-2-benzyl-2-methylbenzo[f]chromene-1,3-dione (PubChem CID 825143) has the molecular formula C21H16O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is (2S)-2-benzyl-2-methylbenzo[f]chromene-1,3-dione.

Molecular Properties

Compound Name(2S)-2-benzyl-2-methylbenzo[f]chromene-1,3-dione
PubChem CID825143
Molecular FormulaC21H16O3
Molecular Weight316.36 g/mol
Exact Mass316.11
IUPAC Name(2S)-2-benzyl-2-methylbenzo[f]chromene-1,3-dione
SMILESC[C@@]1(Cc2ccccc2)C(=O)Oc2ccc3ccccc3c2C1=O
InChIInChI=1S/C21H16O3/c1-21(13-14-7-3-2-4-8-14)19(22)18-16-10-6-5-9-15(16)11-12-17(18)24-20(21)23/h2-12H,13H2,1H3/t21-/m0/s1
InChIKeyXSIAKWGNPSDRLK-NRFANRHFSA-N
XLogP4.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethylbenzo[f][1,3]benzodioxin-1-one
CID 142590580
(2-methyl-1-oxobenzo[e][1]benzofuran-2-yl) acetate
CID 102165607
(2R)-2-hydroxy-2-phenylbenzo[e][1]benzofuran-1-one
CID 139042115
(14R,15R)-14,15-diphenyl-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene-13,16-dione
CID 11477920
18-methoxy-12,27-dioxaheptacyclo[26.8.0.02,11.03,8.014,19.020,25.031,36]hexatriaconta-1(28),2(11),3,5,7,9,14(19),15,17,20,22,24,29,31,33,35-hexadecaene-13,26-dione
CID 10436769
14,14-dimethyl-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene
CID 59790961
(1Z)-1-phenacylidenebenzo[e][1]benzofuran-2-one
CID 139224030
(4S)-4-benzyl-2,4-dimethyl-1,3-oxazol-5-one
CID 10013127
2-hydroxy-2-naphthalen-2-ylbenzo[e][1]benzofuran-1-one
CID 122383805
3-benzyl-3-tert-butylperoxychromene-2,4-dione
CID 154712950
4,4-dibenzyl-1,3-oxazolidine-2,5-dione
CID 54213931
(3S)-3-benzyl-5-methyl-3-phenyl-1-benzofuran-2-one
CID 162398249

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-2-methylbenzo[f]chromene-1,3-dione?
The IUPAC name of (2S)-2-benzyl-2-methylbenzo[f]chromene-1,3-dione (CID 825143) is (2S)-2-benzyl-2-methylbenzo[f]chromene-1,3-dione.
What is the SMILES notation for (2S)-2-benzyl-2-methylbenzo[f]chromene-1,3-dione?
The canonical SMILES for (2S)-2-benzyl-2-methylbenzo[f]chromene-1,3-dione is C[C@@]1(Cc2ccccc2)C(=O)Oc2ccc3ccccc3c2C1=O.
What is the InChIKey of (2S)-2-benzyl-2-methylbenzo[f]chromene-1,3-dione?
The InChIKey is XSIAKWGNPSDRLK-NRFANRHFSA-N. The full InChI is InChI=1S/C21H16O3/c1-21(13-14-7-3-2-4-8-14)19(22)18-16-10-6-5-9-15(16)11-12-17(18)24-20(21)23/h2-12H,13H2,1H3/t21-/m0/s1.
What are the key properties of (2S)-2-benzyl-2-methylbenzo[f]chromene-1,3-dione?
(2S)-2-benzyl-2-methylbenzo[f]chromene-1,3-dione has a molecular weight of 316.36 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-2-methylbenzo[f]chromene-1,3-dione is sourced from PubChem (CID 825143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).