3,6,8-trichloro-2-(3-methoxy-4-prop-2-enoxyphenyl)chromen-4-one

C19H13Cl3O4 — CID 71609165

IUPAC3,6,8-trichloro-2-(3-methoxy-4-prop-2-enoxyphenyl)chromen-4-one
SMILESC=CCOc1ccc(-c2oc3c(Cl)cc(Cl)cc3c(=O)c2Cl)cc1OC
InChIInChI=1S/C19H13Cl3O4/c1-3-6-25-14-5-4-10(7-15(14)24-2)18-16(22)17(23)12-8-11(20)9-13(21)19(12)26-18/h3-5,7-9H,1,6H2,2H3
InChIKeyPMQOBMGFKFSUCM-UHFFFAOYSA-N
MW411.67 g/mol
LogP5.99
Rot. Bonds5

About 3,6,8-trichloro-2-(3-methoxy-4-prop-2-enoxyphenyl)chromen-4-one

3,6,8-trichloro-2-(3-methoxy-4-prop-2-enoxyphenyl)chromen-4-one (PubChem CID 71609165) has the molecular formula C19H13Cl3O4 and a molecular weight of 411.67 g/mol. Its IUPAC name is 3,6,8-trichloro-2-(3-methoxy-4-prop-2-enoxyphenyl)chromen-4-one.

Molecular Properties

Compound Name3,6,8-trichloro-2-(3-methoxy-4-prop-2-enoxyphenyl)chromen-4-one
PubChem CID71609165
Molecular FormulaC19H13Cl3O4
Molecular Weight411.67 g/mol
Exact Mass409.99
IUPAC Name3,6,8-trichloro-2-(3-methoxy-4-prop-2-enoxyphenyl)chromen-4-one
SMILESC=CCOc1ccc(-c2oc3c(Cl)cc(Cl)cc3c(=O)c2Cl)cc1OC
InChIInChI=1S/C19H13Cl3O4/c1-3-6-25-14-5-4-10(7-15(14)24-2)18-16(22)17(23)12-8-11(20)9-13(21)19(12)26-18/h3-5,7-9H,1,6H2,2H3
InChIKeyPMQOBMGFKFSUCM-UHFFFAOYSA-N
XLogP5.99
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.67
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6,8-dichloro-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one
CID 1267930
6-chloro-2-(4-methoxy-3-prop-2-enoxyphenyl)chromen-4-one
CID 139217452
6,8-dichloro-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-(4-methylphenyl)chromen-4-one
CID 21001729
2,5-bis(4-ethoxy-3-methoxyphenyl)-3,4-dimethylfuran
CID 11069311
6,8-dichloro-2-[(2,4-dichlorophenoxy)methyl]-3-methylchromen-4-one
CID 2121643
2-(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxyacetic acid
CID 7747825
2-methoxy-4-[2-[4-[4-[2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]-1-prop-2-enoxybenzene
CID 54438729
1-(3-methoxy-4-prop-2-enoxyphenyl)-5,7-dimethyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130873
6,8-dichloro-3-[(3-chlorophenyl)methoxy]-2-(4-methylphenyl)chromen-4-one
CID 21001716
6-chloro-2-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)methoxy]chromen-4-one
CID 21000610
3-(3-methoxy-4-prop-2-enoxyphenyl)-5-(2-methylprop-1-enyl)-1,2,4-oxadiazole
CID 46158001
6,8-dichloro-2-(4-fluorophenyl)-3-hydroxychromen-4-one
CID 172725983

Frequently Asked Questions

What is the IUPAC name of 3,6,8-trichloro-2-(3-methoxy-4-prop-2-enoxyphenyl)chromen-4-one?
The IUPAC name of 3,6,8-trichloro-2-(3-methoxy-4-prop-2-enoxyphenyl)chromen-4-one (CID 71609165) is 3,6,8-trichloro-2-(3-methoxy-4-prop-2-enoxyphenyl)chromen-4-one.
What is the SMILES notation for 3,6,8-trichloro-2-(3-methoxy-4-prop-2-enoxyphenyl)chromen-4-one?
The canonical SMILES for 3,6,8-trichloro-2-(3-methoxy-4-prop-2-enoxyphenyl)chromen-4-one is C=CCOc1ccc(-c2oc3c(Cl)cc(Cl)cc3c(=O)c2Cl)cc1OC.
What is the InChIKey of 3,6,8-trichloro-2-(3-methoxy-4-prop-2-enoxyphenyl)chromen-4-one?
The InChIKey is PMQOBMGFKFSUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl3O4/c1-3-6-25-14-5-4-10(7-15(14)24-2)18-16(22)17(23)12-8-11(20)9-13(21)19(12)26-18/h3-5,7-9H,1,6H2,2H3.
What are the key properties of 3,6,8-trichloro-2-(3-methoxy-4-prop-2-enoxyphenyl)chromen-4-one?
3,6,8-trichloro-2-(3-methoxy-4-prop-2-enoxyphenyl)chromen-4-one has a molecular weight of 411.67 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,8-trichloro-2-(3-methoxy-4-prop-2-enoxyphenyl)chromen-4-one is sourced from PubChem (CID 71609165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).