(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2R)-3-phenyl-2-(tetrazol-1-yl)propanoate

C21H18N4O5 — CID 8509830

IUPAC(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2R)-3-phenyl-2-(tetrazol-1-yl)propanoate
SMILESCc1c(O)ccc2c(COC(=O)[C@@H](Cc3ccccc3)n3cnnn3)cc(=O)oc12
InChIInChI=1S/C21H18N4O5/c1-13-18(26)8-7-16-15(10-19(27)30-20(13)16)11-29-21(28)17(25-12-22-23-24-25)9-14-5-3-2-4-6-14/h2-8,10,12,17,26H,9,11H2,1H3/t17-/m1/s1
InChIKeyCLOGHSGEGVXVAZ-QGZVFWFLSA-N
MW406.40 g/mol
LogP2.32
Rot. Bonds6

About (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2R)-3-phenyl-2-(tetrazol-1-yl)propanoate

(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2R)-3-phenyl-2-(tetrazol-1-yl)propanoate (PubChem CID 8509830) has the molecular formula C21H18N4O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2R)-3-phenyl-2-(tetrazol-1-yl)propanoate.

Molecular Properties

Compound Name(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2R)-3-phenyl-2-(tetrazol-1-yl)propanoate
PubChem CID8509830
Molecular FormulaC21H18N4O5
Molecular Weight406.40 g/mol
Exact Mass406.13
IUPAC Name(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2R)-3-phenyl-2-(tetrazol-1-yl)propanoate
SMILESCc1c(O)ccc2c(COC(=O)[C@@H](Cc3ccccc3)n3cnnn3)cc(=O)oc12
InChIInChI=1S/C21H18N4O5/c1-13-18(26)8-7-16-15(10-19(27)30-20(13)16)11-29-21(28)17(25-12-22-23-24-25)9-14-5-3-2-4-6-14/h2-8,10,12,17,26H,9,11H2,1H3/t17-/m1/s1
InChIKeyCLOGHSGEGVXVAZ-QGZVFWFLSA-N
XLogP2.32
TPSA120.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-phenylbutanoate
CID 8753834
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 51486286
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926182
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8575225
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8724539
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
CID 8708493
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 2-oxo-1H-quinoline-4-carboxylate
CID 8789210
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8846124
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-bromobenzoate
CID 7959085
2-(4-methylphenoxy)ethyl (2R)-3-phenyl-2-(tetrazol-1-yl)propanoate
CID 8509646
7-hydroxy-8-methyl-4-[(2-methylphenyl)sulfanylmethyl]chromen-2-one
CID 52728159
dibenzofuran-2-yl 3-phenyl-2-(tetrazol-1-yl)propanoate
CID 55414187

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2R)-3-phenyl-2-(tetrazol-1-yl)propanoate?
The IUPAC name of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2R)-3-phenyl-2-(tetrazol-1-yl)propanoate (CID 8509830) is (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2R)-3-phenyl-2-(tetrazol-1-yl)propanoate.
What is the SMILES notation for (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2R)-3-phenyl-2-(tetrazol-1-yl)propanoate?
The canonical SMILES for (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2R)-3-phenyl-2-(tetrazol-1-yl)propanoate is Cc1c(O)ccc2c(COC(=O)[C@@H](Cc3ccccc3)n3cnnn3)cc(=O)oc12.
What is the InChIKey of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2R)-3-phenyl-2-(tetrazol-1-yl)propanoate?
The InChIKey is CLOGHSGEGVXVAZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H18N4O5/c1-13-18(26)8-7-16-15(10-19(27)30-20(13)16)11-29-21(28)17(25-12-22-23-24-25)9-14-5-3-2-4-6-14/h2-8,10,12,17,26H,9,11H2,1H3/t17-/m1/s1.
What are the key properties of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2R)-3-phenyl-2-(tetrazol-1-yl)propanoate?
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2R)-3-phenyl-2-(tetrazol-1-yl)propanoate has a molecular weight of 406.40 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2R)-3-phenyl-2-(tetrazol-1-yl)propanoate is sourced from PubChem (CID 8509830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).