(2S)-2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxypropanoic acid

C21H20O5 — CID 1342333

IUPAC(2S)-2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxypropanoic acid
SMILESCc1cc(O[C@@H](C)C(=O)O)c2c(C)c(Cc3ccccc3)c(=O)oc2c1
InChIInChI=1S/C21H20O5/c1-12-9-17(25-14(3)20(22)23)19-13(2)16(21(24)26-18(19)10-12)11-15-7-5-4-6-8-15/h4-10,14H,11H2,1-3H3,(H,22,23)/t14-/m0/s1
InChIKeyZOUCUTUYRHWVDD-AWEZNQCLSA-N
MW352.39 g/mol
LogP3.85
Rot. Bonds5

About (2S)-2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxypropanoic acid

(2S)-2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxypropanoic acid (PubChem CID 1342333) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is (2S)-2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxypropanoic acid
PubChem CID1342333
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name(2S)-2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxypropanoic acid
SMILESCc1cc(O[C@@H](C)C(=O)O)c2c(C)c(Cc3ccccc3)c(=O)oc2c1
InChIInChI=1S/C21H20O5/c1-12-9-17(25-14(3)20(22)23)19-13(2)16(21(24)26-18(19)10-12)11-15-7-5-4-6-8-15/h4-10,14H,11H2,1-3H3,(H,22,23)/t14-/m0/s1
InChIKeyZOUCUTUYRHWVDD-AWEZNQCLSA-N
XLogP3.85
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetate
CID 4914747
3,4,7-trimethyl-5-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one
CID 938511
2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid
CID 24797643
2-[3-[(3-chlorophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid
CID 24797548
3-benzyl-6-chloro-4-methyl-7-[(2R)-3-oxobutan-2-yl]oxychromen-2-one
CID 42154879
(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 4-(phenylmethoxycarbonylamino)butanoate
CID 3681079
(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 6575666
(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3830371
5-[(2R)-1-[(1S,4aR,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3-benzyl-4,7-dimethylchromen-2-one
CID 124894203
2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoic acid
CID 2771991
[4,7-dimethyl-2-oxo-3-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]chromen-5-yl] acetate
CID 41062397
ethyl 2-[3-[(4-cyanophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetate
CID 91050170

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxypropanoic acid?
The IUPAC name of (2S)-2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxypropanoic acid (CID 1342333) is (2S)-2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxypropanoic acid.
What is the SMILES notation for (2S)-2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxypropanoic acid?
The canonical SMILES for (2S)-2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxypropanoic acid is Cc1cc(O[C@@H](C)C(=O)O)c2c(C)c(Cc3ccccc3)c(=O)oc2c1.
What is the InChIKey of (2S)-2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxypropanoic acid?
The InChIKey is ZOUCUTUYRHWVDD-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20O5/c1-12-9-17(25-14(3)20(22)23)19-13(2)16(21(24)26-18(19)10-12)11-15-7-5-4-6-8-15/h4-10,14H,11H2,1-3H3,(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxypropanoic acid?
(2S)-2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxypropanoic acid has a molecular weight of 352.39 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxypropanoic acid is sourced from PubChem (CID 1342333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).