6-bromo-2-(4-chlorophenyl)-3-propoxychromen-4-one

C18H14BrClO3 — CID 56994559

IUPAC6-bromo-2-(4-chlorophenyl)-3-propoxychromen-4-one
SMILESCCCOc1c(-c2ccc(Cl)cc2)oc2ccc(Br)cc2c1=O
InChIInChI=1S/C18H14BrClO3/c1-2-9-22-18-16(21)14-10-12(19)5-8-15(14)23-17(18)11-3-6-13(20)7-4-11/h3-8,10H,2,9H2,1H3
InChIKeyUHHVPBIFSOPGOP-UHFFFAOYSA-N
MW393.66 g/mol
LogP5.66
Rot. Bonds4

About 6-bromo-2-(4-chlorophenyl)-3-propoxychromen-4-one

6-bromo-2-(4-chlorophenyl)-3-propoxychromen-4-one (PubChem CID 56994559) has the molecular formula C18H14BrClO3 and a molecular weight of 393.66 g/mol. Its IUPAC name is 6-bromo-2-(4-chlorophenyl)-3-propoxychromen-4-one.

Molecular Properties

Compound Name6-bromo-2-(4-chlorophenyl)-3-propoxychromen-4-one
PubChem CID56994559
Molecular FormulaC18H14BrClO3
Molecular Weight393.66 g/mol
Exact Mass391.98
IUPAC Name6-bromo-2-(4-chlorophenyl)-3-propoxychromen-4-one
SMILESCCCOc1c(-c2ccc(Cl)cc2)oc2ccc(Br)cc2c1=O
InChIInChI=1S/C18H14BrClO3/c1-2-9-22-18-16(21)14-10-12(19)5-8-15(14)23-17(18)11-3-6-13(20)7-4-11/h3-8,10H,2,9H2,1H3
InChIKeyUHHVPBIFSOPGOP-UHFFFAOYSA-N
XLogP5.66
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.66
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-3-ethoxy-2-(4-methylphenyl)chromen-4-one
CID 7746663
6-bromo-2-(4-chlorophenyl)-4-oxochromene-3-carboxylic acid
CID 138562057
6-chloro-3-[(4-chlorophenyl)methoxy]-2-(4-methylphenyl)chromen-4-one
CID 7746678
6-chloro-3-[3-(4-methylphenoxy)propoxy]-2-phenylchromen-4-one
CID 7746607
6-chloro-2-(4-chlorophenyl)-3-[(3-chlorophenyl)methoxy]chromen-4-one
CID 21000417
2-(4-chlorophenyl)-3-[(4-chlorophenyl)methoxy]-6,7-dimethylchromen-4-one
CID 20999721
(2S)-2-[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxypropanoic acid
CID 7747088
(6-bromo-4-oxo-2-phenylchromen-3-yl) acetate
CID 23792598
2-[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxy-N-(3-methylphenyl)acetamide
CID 21000454
5-[[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxymethyl]furan-2-carboxylic acid
CID 21000428
6-chloro-3-[(2-fluorophenyl)methoxy]-2-(4-methylphenyl)chromen-4-one
CID 7746679
7-bromo-2-methyl-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18879727

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(4-chlorophenyl)-3-propoxychromen-4-one?
The IUPAC name of 6-bromo-2-(4-chlorophenyl)-3-propoxychromen-4-one (CID 56994559) is 6-bromo-2-(4-chlorophenyl)-3-propoxychromen-4-one.
What is the SMILES notation for 6-bromo-2-(4-chlorophenyl)-3-propoxychromen-4-one?
The canonical SMILES for 6-bromo-2-(4-chlorophenyl)-3-propoxychromen-4-one is CCCOc1c(-c2ccc(Cl)cc2)oc2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-2-(4-chlorophenyl)-3-propoxychromen-4-one?
The InChIKey is UHHVPBIFSOPGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClO3/c1-2-9-22-18-16(21)14-10-12(19)5-8-15(14)23-17(18)11-3-6-13(20)7-4-11/h3-8,10H,2,9H2,1H3.
What are the key properties of 6-bromo-2-(4-chlorophenyl)-3-propoxychromen-4-one?
6-bromo-2-(4-chlorophenyl)-3-propoxychromen-4-one has a molecular weight of 393.66 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(4-chlorophenyl)-3-propoxychromen-4-one is sourced from PubChem (CID 56994559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).