4-[(3-chlorophenoxy)methyl]-7-methoxychromen-2-one

C17H13ClO4 — CID 7818890

IUPAC4-[(3-chlorophenoxy)methyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(COc3cccc(Cl)c3)cc(=O)oc2c1
InChIInChI=1S/C17H13ClO4/c1-20-13-5-6-15-11(7-17(19)22-16(15)9-13)10-21-14-4-2-3-12(18)8-14/h2-9H,10H2,1H3
InChIKeyPZVXNRJKUJXJOA-UHFFFAOYSA-N
MW316.74 g/mol
LogP4.03
Rot. Bonds4

About 4-[(3-chlorophenoxy)methyl]-7-methoxychromen-2-one

4-[(3-chlorophenoxy)methyl]-7-methoxychromen-2-one (PubChem CID 7818890) has the molecular formula C17H13ClO4 and a molecular weight of 316.74 g/mol. Its IUPAC name is 4-[(3-chlorophenoxy)methyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-[(3-chlorophenoxy)methyl]-7-methoxychromen-2-one
PubChem CID7818890
Molecular FormulaC17H13ClO4
Molecular Weight316.74 g/mol
Exact Mass316.05
IUPAC Name4-[(3-chlorophenoxy)methyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(COc3cccc(Cl)c3)cc(=O)oc2c1
InChIInChI=1S/C17H13ClO4/c1-20-13-5-6-15-11(7-17(19)22-16(15)9-13)10-21-14-4-2-3-12(18)8-14/h2-9H,10H2,1H3
InChIKeyPZVXNRJKUJXJOA-UHFFFAOYSA-N
XLogP4.03
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-chlorophenoxy)methyl]-6,7-dimethylchromen-2-one
CID 7858868
(7-methoxy-2-oxochromen-4-yl)methyl 2-(3-chlorophenoxy)propanoate
CID 46793705
4-[(2-acetyl-4-chlorophenoxy)methyl]-7-methoxychromen-2-one
CID 4998771
4-[(4-chloro-2-nitrophenoxy)methyl]-7-methoxychromen-2-one
CID 7979890
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
3-[7-[(3-chlorophenyl)methoxy]-2-oxochromen-4-yl]propanenitrile
CID 118723932
(7-ethyl-2-oxochromen-4-yl)methyl 2-(3-chlorophenoxy)acetate
CID 7803829
(7-methoxy-2-oxochromen-4-yl)methyl 2-(2,4-dichlorophenoxy)acetate
CID 5154223
7-methoxy-4-[[(3-methoxyphenyl)methyl-methylamino]methyl]chromen-2-one
CID 2690617
4-[(2,4-dichlorophenoxy)methyl]-6-methoxychromen-2-one
CID 25154800
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
4-(chloromethyl)-7-ethoxychromen-2-one
CID 71339287

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenoxy)methyl]-7-methoxychromen-2-one?
The IUPAC name of 4-[(3-chlorophenoxy)methyl]-7-methoxychromen-2-one (CID 7818890) is 4-[(3-chlorophenoxy)methyl]-7-methoxychromen-2-one.
What is the SMILES notation for 4-[(3-chlorophenoxy)methyl]-7-methoxychromen-2-one?
The canonical SMILES for 4-[(3-chlorophenoxy)methyl]-7-methoxychromen-2-one is COc1ccc2c(COc3cccc(Cl)c3)cc(=O)oc2c1.
What is the InChIKey of 4-[(3-chlorophenoxy)methyl]-7-methoxychromen-2-one?
The InChIKey is PZVXNRJKUJXJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO4/c1-20-13-5-6-15-11(7-17(19)22-16(15)9-13)10-21-14-4-2-3-12(18)8-14/h2-9H,10H2,1H3.
What are the key properties of 4-[(3-chlorophenoxy)methyl]-7-methoxychromen-2-one?
4-[(3-chlorophenoxy)methyl]-7-methoxychromen-2-one has a molecular weight of 316.74 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenoxy)methyl]-7-methoxychromen-2-one is sourced from PubChem (CID 7818890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).