ethyl 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxypropanoate

C20H17ClO5 — CID 3121212

IUPACethyl 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxypropanoate
SMILESCCOC(=O)C(C)Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl
InChIInChI=1S/C20H17ClO5/c1-3-24-20(23)12(2)25-18-11-17-15(9-16(18)21)14(10-19(22)26-17)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3
InChIKeyUDMVXRUFKPOANX-UHFFFAOYSA-N
MW372.80 g/mol
LogP4.44
Rot. Bonds5

About ethyl 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxypropanoate

ethyl 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxypropanoate (PubChem CID 3121212) has the molecular formula C20H17ClO5 and a molecular weight of 372.80 g/mol. Its IUPAC name is ethyl 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxypropanoate.

Molecular Properties

Compound Nameethyl 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxypropanoate
PubChem CID3121212
Molecular FormulaC20H17ClO5
Molecular Weight372.80 g/mol
Exact Mass372.08
IUPAC Nameethyl 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxypropanoate
SMILESCCOC(=O)C(C)Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl
InChIInChI=1S/C20H17ClO5/c1-3-24-20(23)12(2)25-18-11-17-15(9-16(18)21)14(10-19(22)26-17)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3
InChIKeyUDMVXRUFKPOANX-UHFFFAOYSA-N
XLogP4.44
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.80
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxypropanoate?
The IUPAC name of ethyl 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxypropanoate (CID 3121212) is ethyl 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxypropanoate.
What is the SMILES notation for ethyl 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxypropanoate?
The canonical SMILES for ethyl 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxypropanoate is CCOC(=O)C(C)Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl.
What is the InChIKey of ethyl 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxypropanoate?
The InChIKey is UDMVXRUFKPOANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO5/c1-3-24-20(23)12(2)25-18-11-17-15(9-16(18)21)14(10-19(22)26-17)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxypropanoate?
ethyl 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxypropanoate has a molecular weight of 372.80 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxypropanoate is sourced from PubChem (CID 3121212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).