6-chloro-4-propyl-7-[(3,4,5-trimethoxyphenyl)methoxy]chromen-2-one

C22H23ClO6 — CID 1325401

IUPAC6-chloro-4-propyl-7-[(3,4,5-trimethoxyphenyl)methoxy]chromen-2-one
SMILESCCCc1cc(=O)oc2cc(OCc3cc(OC)c(OC)c(OC)c3)c(Cl)cc12
InChIInChI=1S/C22H23ClO6/c1-5-6-14-9-21(24)29-17-11-18(16(23)10-15(14)17)28-12-13-7-19(25-2)22(27-4)20(8-13)26-3/h7-11H,5-6,12H2,1-4H3
InChIKeyWKUBEUINCJDMEC-UHFFFAOYSA-N
MW418.87 g/mol
LogP5.00
Rot. Bonds8

About 6-chloro-4-propyl-7-[(3,4,5-trimethoxyphenyl)methoxy]chromen-2-one

6-chloro-4-propyl-7-[(3,4,5-trimethoxyphenyl)methoxy]chromen-2-one (PubChem CID 1325401) has the molecular formula C22H23ClO6 and a molecular weight of 418.87 g/mol. Its IUPAC name is 6-chloro-4-propyl-7-[(3,4,5-trimethoxyphenyl)methoxy]chromen-2-one.

Molecular Properties

Compound Name6-chloro-4-propyl-7-[(3,4,5-trimethoxyphenyl)methoxy]chromen-2-one
PubChem CID1325401
Molecular FormulaC22H23ClO6
Molecular Weight418.87 g/mol
Exact Mass418.12
IUPAC Name6-chloro-4-propyl-7-[(3,4,5-trimethoxyphenyl)methoxy]chromen-2-one
SMILESCCCc1cc(=O)oc2cc(OCc3cc(OC)c(OC)c(OC)c3)c(Cl)cc12
InChIInChI=1S/C22H23ClO6/c1-5-6-14-9-21(24)29-17-11-18(16(23)10-15(14)17)28-12-13-7-19(25-2)22(27-4)20(8-13)26-3/h7-11H,5-6,12H2,1-4H3
InChIKeyWKUBEUINCJDMEC-UHFFFAOYSA-N
XLogP5.00
TPSA67.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.87
LogP ≤ 55.00
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

7-[(3-chlorophenyl)methoxy]-3,4-dimethyl-2H-chromen-2-one
CID 882744
2-[(6-Chloro-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanoic acid
CID 363678
ethyl 2-[(6-chloro-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanoate
CID 3121212
6-chloro-4-methyl-2-oxo-2H-chromen-7-yl acetate
CID 772978
methyl 2-[(6-chloro-4-ethyl-2-oxo-2H-chromen-7-yl)oxy]acetate
CID 797462
7-[(3-chlorobenzyl)oxy]-4-methyl-2H-chromen-2-one
CID 886510
5-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-4,7-dimethyl-2H-chromen-2-one
CID 1307220
6-chloro-7-[(3-methoxybenzyl)oxy]-4-propyl-2H-chromen-2-one
CID 1330216
6-chloro-2-oxo-4-phenyl-2H-chromen-7-yl cyclohexanecarboxylate
CID 2282723
2-[(6-chloro-4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanoic acid
CID 2771981
6-chloro-4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl cyclohexanecarboxylate
CID 2911620
7-[(3-Chlorophenyl)methoxy]-4-ethylchromen-2-one
CID 23878386

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-propyl-7-[(3,4,5-trimethoxyphenyl)methoxy]chromen-2-one?
The IUPAC name of 6-chloro-4-propyl-7-[(3,4,5-trimethoxyphenyl)methoxy]chromen-2-one (CID 1325401) is 6-chloro-4-propyl-7-[(3,4,5-trimethoxyphenyl)methoxy]chromen-2-one.
What is the SMILES notation for 6-chloro-4-propyl-7-[(3,4,5-trimethoxyphenyl)methoxy]chromen-2-one?
The canonical SMILES for 6-chloro-4-propyl-7-[(3,4,5-trimethoxyphenyl)methoxy]chromen-2-one is CCCc1cc(=O)oc2cc(OCc3cc(OC)c(OC)c(OC)c3)c(Cl)cc12.
What is the InChIKey of 6-chloro-4-propyl-7-[(3,4,5-trimethoxyphenyl)methoxy]chromen-2-one?
The InChIKey is WKUBEUINCJDMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClO6/c1-5-6-14-9-21(24)29-17-11-18(16(23)10-15(14)17)28-12-13-7-19(25-2)22(27-4)20(8-13)26-3/h7-11H,5-6,12H2,1-4H3.
What are the key properties of 6-chloro-4-propyl-7-[(3,4,5-trimethoxyphenyl)methoxy]chromen-2-one?
6-chloro-4-propyl-7-[(3,4,5-trimethoxyphenyl)methoxy]chromen-2-one has a molecular weight of 418.87 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-propyl-7-[(3,4,5-trimethoxyphenyl)methoxy]chromen-2-one is sourced from PubChem (CID 1325401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).