methyl (2S)-2-[4-(2-oxochromen-3-yl)phenoxy]propanoate

C19H16O5 — CID 42155073

IUPACmethyl (2S)-2-[4-(2-oxochromen-3-yl)phenoxy]propanoate
SMILESCOC(=O)[C@H](C)Oc1ccc(-c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C19H16O5/c1-12(18(20)22-2)23-15-9-7-13(8-10-15)16-11-14-5-3-4-6-17(14)24-19(16)21/h3-12H,1-2H3/t12-/m0/s1
InChIKeyCWDYXYIEMUYUFT-LBPRGKRZSA-N
MW324.33 g/mol
LogP3.40
Rot. Bonds4

About methyl (2S)-2-[4-(2-oxochromen-3-yl)phenoxy]propanoate

methyl (2S)-2-[4-(2-oxochromen-3-yl)phenoxy]propanoate (PubChem CID 42155073) has the molecular formula C19H16O5 and a molecular weight of 324.33 g/mol. Its IUPAC name is methyl (2S)-2-[4-(2-oxochromen-3-yl)phenoxy]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-(2-oxochromen-3-yl)phenoxy]propanoate
PubChem CID42155073
Molecular FormulaC19H16O5
Molecular Weight324.33 g/mol
Exact Mass324.10
IUPAC Namemethyl (2S)-2-[4-(2-oxochromen-3-yl)phenoxy]propanoate
SMILESCOC(=O)[C@H](C)Oc1ccc(-c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C19H16O5/c1-12(18(20)22-2)23-15-9-7-13(8-10-15)16-11-14-5-3-4-6-17(14)24-19(16)21/h3-12H,1-2H3/t12-/m0/s1
InChIKeyCWDYXYIEMUYUFT-LBPRGKRZSA-N
XLogP3.40
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 ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[4-(1-benzofuran-2-yl)-2-oxochromen-6-yl]oxypropanoate
CID 7295531
methyl 2-[4-(1-benzofuran-2-yl)-2-oxochromen-6-yl]oxypropanoate
CID 16803250
N-[(2R)-1-hydroxypropan-2-yl]-2-[4-(2-oxochromen-3-yl)phenoxy]acetamide
CID 51808629
methyl (2R)-2-(4-phenylphenoxy)propanoate
CID 7085245
ethyl (2S)-2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate
CID 1383024
methyl 2-(3-acetyl-2-oxochromen-7-yl)oxypropanoate
CID 110275215
N-[4-(2-oxochromen-3-yl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 1257824
4-(2-oxochromen-3-yl)benzoate
CID 4249737
methyl 2-[4-[4-(1-benzofuran-2-yl)phenyl]phenoxy]-2-phenylacetate
CID 11327979
methyl (2S)-3-methyl-2-[[3-(2-oxochromen-3-yl)phenyl]carbamoylamino]butanoate
CID 7094818
3-phenylchromen-2-one;hydrochloride
CID 141206894
2-methoxy-N-[4-(2-oxochromen-3-yl)phenyl]benzamide
CID 1378119

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-(2-oxochromen-3-yl)phenoxy]propanoate?
The IUPAC name of methyl (2S)-2-[4-(2-oxochromen-3-yl)phenoxy]propanoate (CID 42155073) is methyl (2S)-2-[4-(2-oxochromen-3-yl)phenoxy]propanoate.
What is the SMILES notation for methyl (2S)-2-[4-(2-oxochromen-3-yl)phenoxy]propanoate?
The canonical SMILES for methyl (2S)-2-[4-(2-oxochromen-3-yl)phenoxy]propanoate is COC(=O)[C@H](C)Oc1ccc(-c2cc3ccccc3oc2=O)cc1.
What is the InChIKey of methyl (2S)-2-[4-(2-oxochromen-3-yl)phenoxy]propanoate?
The InChIKey is CWDYXYIEMUYUFT-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H16O5/c1-12(18(20)22-2)23-15-9-7-13(8-10-15)16-11-14-5-3-4-6-17(14)24-19(16)21/h3-12H,1-2H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[4-(2-oxochromen-3-yl)phenoxy]propanoate?
methyl (2S)-2-[4-(2-oxochromen-3-yl)phenoxy]propanoate has a molecular weight of 324.33 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-(2-oxochromen-3-yl)phenoxy]propanoate is sourced from PubChem (CID 42155073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).