(7-methoxy-2-oxochromen-4-yl)methyl 2-(3-chlorophenoxy)propanoate

C20H17ClO6 — CID 46793705

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl 2-(3-chlorophenoxy)propanoate
SMILESCOc1ccc2c(COC(=O)C(C)Oc3cccc(Cl)c3)cc(=O)oc2c1
InChIInChI=1S/C20H17ClO6/c1-12(26-16-5-3-4-14(21)9-16)20(23)25-11-13-8-19(22)27-18-10-15(24-2)6-7-17(13)18/h3-10,12H,11H2,1-2H3
InChIKeyOZGCMBXJFFPRMV-UHFFFAOYSA-N
MW388.80 g/mol
LogP3.97
Rot. Bonds6

About (7-methoxy-2-oxochromen-4-yl)methyl 2-(3-chlorophenoxy)propanoate

(7-methoxy-2-oxochromen-4-yl)methyl 2-(3-chlorophenoxy)propanoate (PubChem CID 46793705) has the molecular formula C20H17ClO6 and a molecular weight of 388.80 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl 2-(3-chlorophenoxy)propanoate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl 2-(3-chlorophenoxy)propanoate
PubChem CID46793705
Molecular FormulaC20H17ClO6
Molecular Weight388.80 g/mol
Exact Mass388.07
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl 2-(3-chlorophenoxy)propanoate
SMILESCOc1ccc2c(COC(=O)C(C)Oc3cccc(Cl)c3)cc(=O)oc2c1
InChIInChI=1S/C20H17ClO6/c1-12(26-16-5-3-4-14(21)9-16)20(23)25-11-13-8-19(22)27-18-10-15(24-2)6-7-17(13)18/h3-10,12H,11H2,1-2H3
InChIKeyOZGCMBXJFFPRMV-UHFFFAOYSA-N
XLogP3.97
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.80
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-chlorophenoxy)methyl]-7-methoxychromen-2-one
CID 7818890
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
(7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxybutanoate
CID 7229879
(7-ethyl-2-oxochromen-4-yl)methyl (2R)-2-phenoxypropanoate
CID 8791114
(7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenylsulfanylpropanoate
CID 7806445
(7-methoxy-2-oxochromen-4-yl)methyl (3S)-3-phenylbutanoate
CID 7227766
(7-methoxy-2-oxochromen-4-yl)methyl 2-(2,4-dichlorophenoxy)acetate
CID 5154223
(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7983794
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxypropanoate
CID 8791315
(7-methoxy-2-oxochromen-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 3933815
(7-methoxy-2-oxochromen-4-yl)methyl 2-iodobenzoate
CID 3876899
4-[(2-acetyl-4-chlorophenoxy)methyl]-7-methoxychromen-2-one
CID 4998771

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 2-(3-chlorophenoxy)propanoate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 2-(3-chlorophenoxy)propanoate (CID 46793705) is (7-methoxy-2-oxochromen-4-yl)methyl 2-(3-chlorophenoxy)propanoate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl 2-(3-chlorophenoxy)propanoate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl 2-(3-chlorophenoxy)propanoate is COc1ccc2c(COC(=O)C(C)Oc3cccc(Cl)c3)cc(=O)oc2c1.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl 2-(3-chlorophenoxy)propanoate?
The InChIKey is OZGCMBXJFFPRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO6/c1-12(26-16-5-3-4-14(21)9-16)20(23)25-11-13-8-19(22)27-18-10-15(24-2)6-7-17(13)18/h3-10,12H,11H2,1-2H3.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl 2-(3-chlorophenoxy)propanoate?
(7-methoxy-2-oxochromen-4-yl)methyl 2-(3-chlorophenoxy)propanoate has a molecular weight of 388.80 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-4-yl)methyl 2-(3-chlorophenoxy)propanoate is sourced from PubChem (CID 46793705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).