(2-oxochromen-7-yl) (2S)-2-(3-methylphenoxy)propanoate

C19H16O5 — CID 7920894

IUPAC(2-oxochromen-7-yl) (2S)-2-(3-methylphenoxy)propanoate
SMILESCc1cccc(O[C@@H](C)C(=O)Oc2ccc3ccc(=O)oc3c2)c1
InChIInChI=1S/C19H16O5/c1-12-4-3-5-15(10-12)22-13(2)19(21)23-16-8-6-14-7-9-18(20)24-17(14)11-16/h3-11,13H,1-2H3/t13-/m0/s1
InChIKeyRPHJSWNQGXKOQZ-ZDUSSCGKSA-N
MW324.33 g/mol
LogP3.47
Rot. Bonds4

About (2-oxochromen-7-yl) (2S)-2-(3-methylphenoxy)propanoate

(2-oxochromen-7-yl) (2S)-2-(3-methylphenoxy)propanoate (PubChem CID 7920894) has the molecular formula C19H16O5 and a molecular weight of 324.33 g/mol. Its IUPAC name is (2-oxochromen-7-yl) (2S)-2-(3-methylphenoxy)propanoate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) (2S)-2-(3-methylphenoxy)propanoate
PubChem CID7920894
Molecular FormulaC19H16O5
Molecular Weight324.33 g/mol
Exact Mass324.10
IUPAC Name(2-oxochromen-7-yl) (2S)-2-(3-methylphenoxy)propanoate
SMILESCc1cccc(O[C@@H](C)C(=O)Oc2ccc3ccc(=O)oc3c2)c1
InChIInChI=1S/C19H16O5/c1-12-4-3-5-15(10-12)22-13(2)19(21)23-16-8-6-14-7-9-18(20)24-17(14)11-16/h3-11,13H,1-2H3/t13-/m0/s1
InChIKeyRPHJSWNQGXKOQZ-ZDUSSCGKSA-N
XLogP3.47
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-oxochromen-7-yl) 2-(4-cyanophenoxy)propanoate
CID 16550575
(2-oxochromen-7-yl) 2-methylpropanoate
CID 10966364
N-(2,4-dimethylphenyl)-2-(2-oxochromen-7-yl)oxypropanamide
CID 42888911
(2R)-N-carbamoyl-2-(2-oxochromen-7-yl)oxypropanamide
CID 7233690
(4-acetamidophenyl) (2R)-2-(3-methylphenoxy)propanoate
CID 8915502
(4-methylphenyl) 2-(2-oxochromen-7-yl)propanoate
CID 22112647
(2S)-2-(2-oxochromen-7-yl)oxy-N-phenylpropanamide
CID 7564455
(2-oxochromen-7-yl) (3R)-3-phenylbutanoate
CID 7920875
(2-oxochromen-7-yl) (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7920913
(2-oxochromen-7-yl) 3-methoxybenzoate
CID 906993
(2-oxochromen-7-yl) butanoate
CID 781717
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(3-methylphenoxy)propanoate
CID 53265910

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) (2S)-2-(3-methylphenoxy)propanoate?
The IUPAC name of (2-oxochromen-7-yl) (2S)-2-(3-methylphenoxy)propanoate (CID 7920894) is (2-oxochromen-7-yl) (2S)-2-(3-methylphenoxy)propanoate.
What is the SMILES notation for (2-oxochromen-7-yl) (2S)-2-(3-methylphenoxy)propanoate?
The canonical SMILES for (2-oxochromen-7-yl) (2S)-2-(3-methylphenoxy)propanoate is Cc1cccc(O[C@@H](C)C(=O)Oc2ccc3ccc(=O)oc3c2)c1.
What is the InChIKey of (2-oxochromen-7-yl) (2S)-2-(3-methylphenoxy)propanoate?
The InChIKey is RPHJSWNQGXKOQZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H16O5/c1-12-4-3-5-15(10-12)22-13(2)19(21)23-16-8-6-14-7-9-18(20)24-17(14)11-16/h3-11,13H,1-2H3/t13-/m0/s1.
What are the key properties of (2-oxochromen-7-yl) (2S)-2-(3-methylphenoxy)propanoate?
(2-oxochromen-7-yl) (2S)-2-(3-methylphenoxy)propanoate has a molecular weight of 324.33 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) (2S)-2-(3-methylphenoxy)propanoate is sourced from PubChem (CID 7920894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).