7-[(3-chlorophenyl)methoxy]-4-(methylaminomethyl)chromen-2-one

C18H16ClNO3 — CID 11616886

IUPAC7-[(3-chlorophenyl)methoxy]-4-(methylaminomethyl)chromen-2-one
SMILESCNCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIInChI=1S/C18H16ClNO3/c1-20-10-13-8-18(21)23-17-9-15(5-6-16(13)17)22-11-12-3-2-4-14(19)7-12/h2-9,20H,10-11H2,1H3
InChIKeyJMGUSOLCNQVZCT-UHFFFAOYSA-N
MW329.78 g/mol
LogP3.74
Rot. Bonds5

About 7-[(3-chlorophenyl)methoxy]-4-(methylaminomethyl)chromen-2-one

7-[(3-chlorophenyl)methoxy]-4-(methylaminomethyl)chromen-2-one (PubChem CID 11616886) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is 7-[(3-chlorophenyl)methoxy]-4-(methylaminomethyl)chromen-2-one.

Molecular Properties

Compound Name7-[(3-chlorophenyl)methoxy]-4-(methylaminomethyl)chromen-2-one
PubChem CID11616886
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name7-[(3-chlorophenyl)methoxy]-4-(methylaminomethyl)chromen-2-one
SMILESCNCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIInChI=1S/C18H16ClNO3/c1-20-10-13-8-18(21)23-17-9-15(5-6-16(13)17)22-11-12-3-2-4-14(19)7-12/h2-9,20H,10-11H2,1H3
InChIKeyJMGUSOLCNQVZCT-UHFFFAOYSA-N
XLogP3.74
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-chlorophenyl)methoxy]-4-(methylaminomethyl)chromen-2-one?
The IUPAC name of 7-[(3-chlorophenyl)methoxy]-4-(methylaminomethyl)chromen-2-one (CID 11616886) is 7-[(3-chlorophenyl)methoxy]-4-(methylaminomethyl)chromen-2-one.
What is the SMILES notation for 7-[(3-chlorophenyl)methoxy]-4-(methylaminomethyl)chromen-2-one?
The canonical SMILES for 7-[(3-chlorophenyl)methoxy]-4-(methylaminomethyl)chromen-2-one is CNCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12.
What is the InChIKey of 7-[(3-chlorophenyl)methoxy]-4-(methylaminomethyl)chromen-2-one?
The InChIKey is JMGUSOLCNQVZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3/c1-20-10-13-8-18(21)23-17-9-15(5-6-16(13)17)22-11-12-3-2-4-14(19)7-12/h2-9,20H,10-11H2,1H3.
What are the key properties of 7-[(3-chlorophenyl)methoxy]-4-(methylaminomethyl)chromen-2-one?
7-[(3-chlorophenyl)methoxy]-4-(methylaminomethyl)chromen-2-one has a molecular weight of 329.78 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chlorophenyl)methoxy]-4-(methylaminomethyl)chromen-2-one is sourced from PubChem (CID 11616886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).