(2-oxochromen-7-yl) (3R)-3-phenylbutanoate

C19H16O4 — CID 7920875

IUPAC(2-oxochromen-7-yl) (3R)-3-phenylbutanoate
SMILESC[C@H](CC(=O)Oc1ccc2ccc(=O)oc2c1)c1ccccc1
InChIInChI=1S/C19H16O4/c1-13(14-5-3-2-4-6-14)11-19(21)22-16-9-7-15-8-10-18(20)23-17(15)12-16/h2-10,12-13H,11H2,1H3/t13-/m1/s1
InChIKeyBYUNVWXVDUMGCA-CYBMUJFWSA-N
MW308.33 g/mol
LogP3.89
Rot. Bonds4

About (2-oxochromen-7-yl) (3R)-3-phenylbutanoate

(2-oxochromen-7-yl) (3R)-3-phenylbutanoate (PubChem CID 7920875) has the molecular formula C19H16O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is (2-oxochromen-7-yl) (3R)-3-phenylbutanoate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) (3R)-3-phenylbutanoate
PubChem CID7920875
Molecular FormulaC19H16O4
Molecular Weight308.33 g/mol
Exact Mass308.10
IUPAC Name(2-oxochromen-7-yl) (3R)-3-phenylbutanoate
SMILESC[C@H](CC(=O)Oc1ccc2ccc(=O)oc2c1)c1ccccc1
InChIInChI=1S/C19H16O4/c1-13(14-5-3-2-4-6-14)11-19(21)22-16-9-7-15-8-10-18(20)23-17(15)12-16/h2-10,12-13H,11H2,1H3/t13-/m1/s1
InChIKeyBYUNVWXVDUMGCA-CYBMUJFWSA-N
XLogP3.89
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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) butanoate
CID 781717
(2-oxochromen-7-yl) 2-methylpropanoate
CID 10966364
(2R)-2-(2-oxochromen-7-yl)oxy-2-phenylacetic acid
CID 905948
ethyl (2S)-2-(2-oxochromen-7-yl)oxy-2-phenylacetate
CID 2325657
(2-oxochromen-7-yl) 2-(2-methylphenoxy)acetate
CID 7920974
(2-oxochromen-7-yl) heptanoate
CID 87647336
(2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 3491650
(2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate
CID 8921423
N-benzhydryl-2-(2-oxochromen-7-yl)oxyacetamide
CID 2128769
(2-oxochromen-7-yl) (2S)-2-(3-methylphenoxy)propanoate
CID 7920894
(2-oxochromen-7-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
CID 3707296
(3-carbamoylphenyl) 3-phenylbutanoate
CID 87014037

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) (3R)-3-phenylbutanoate?
The IUPAC name of (2-oxochromen-7-yl) (3R)-3-phenylbutanoate (CID 7920875) is (2-oxochromen-7-yl) (3R)-3-phenylbutanoate.
What is the SMILES notation for (2-oxochromen-7-yl) (3R)-3-phenylbutanoate?
The canonical SMILES for (2-oxochromen-7-yl) (3R)-3-phenylbutanoate is C[C@H](CC(=O)Oc1ccc2ccc(=O)oc2c1)c1ccccc1.
What is the InChIKey of (2-oxochromen-7-yl) (3R)-3-phenylbutanoate?
The InChIKey is BYUNVWXVDUMGCA-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H16O4/c1-13(14-5-3-2-4-6-14)11-19(21)22-16-9-7-15-8-10-18(20)23-17(15)12-16/h2-10,12-13H,11H2,1H3/t13-/m1/s1.
What are the key properties of (2-oxochromen-7-yl) (3R)-3-phenylbutanoate?
(2-oxochromen-7-yl) (3R)-3-phenylbutanoate has a molecular weight of 308.33 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) (3R)-3-phenylbutanoate is sourced from PubChem (CID 7920875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).