4-chloro-3-(3,3-dichloroprop-2-enyl)chromen-2-one

C12H7Cl3O2 — CID 15322911

IUPAC4-chloro-3-(3,3-dichloroprop-2-enyl)chromen-2-one
SMILESO=c1oc2ccccc2c(Cl)c1CC=C(Cl)Cl
InChIInChI=1S/C12H7Cl3O2/c13-10(14)6-5-8-11(15)7-3-1-2-4-9(7)17-12(8)16/h1-4,6H,5H2
InChIKeyNZAWZQIXOCGOOH-UHFFFAOYSA-N
MW289.55 g/mol
LogP4.31
Rot. Bonds2

About 4-chloro-3-(3,3-dichloroprop-2-enyl)chromen-2-one

4-chloro-3-(3,3-dichloroprop-2-enyl)chromen-2-one (PubChem CID 15322911) has the molecular formula C12H7Cl3O2 and a molecular weight of 289.55 g/mol. Its IUPAC name is 4-chloro-3-(3,3-dichloroprop-2-enyl)chromen-2-one.

Molecular Properties

Compound Name4-chloro-3-(3,3-dichloroprop-2-enyl)chromen-2-one
PubChem CID15322911
Molecular FormulaC12H7Cl3O2
Molecular Weight289.55 g/mol
Exact Mass287.95
IUPAC Name4-chloro-3-(3,3-dichloroprop-2-enyl)chromen-2-one
SMILESO=c1oc2ccccc2c(Cl)c1CC=C(Cl)Cl
InChIInChI=1S/C12H7Cl3O2/c13-10(14)6-5-8-11(15)7-3-1-2-4-9(7)17-12(8)16/h1-4,6H,5H2
InChIKeyNZAWZQIXOCGOOH-UHFFFAOYSA-N
XLogP4.31
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.55
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 54706607
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CID 11680028
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CID 54677997
3-benzyl-4-hydroxychromen-2-one;ethane
CID 91487265
4-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)chromen-2-one
CID 54683686
6-chloro-4-hydroxy-3-[(E)-3-phenylprop-2-enyl]chromen-2-one
CID 54678948
4-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]chromen-2-one
CID 54721006
acetic acid;3-benzyl-4-hydroxychromen-2-one;methane
CID 160553428
3-chloro-4-phenylmethoxychromen-2-one
CID 15532422
4-hydroxy-3-[[3-[(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methyl]chromen-2-one
CID 54706563
2-(4-methoxy-2-oxochromen-3-yl)acetic acid
CID 90279946

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(3,3-dichloroprop-2-enyl)chromen-2-one?
The IUPAC name of 4-chloro-3-(3,3-dichloroprop-2-enyl)chromen-2-one (CID 15322911) is 4-chloro-3-(3,3-dichloroprop-2-enyl)chromen-2-one.
What is the SMILES notation for 4-chloro-3-(3,3-dichloroprop-2-enyl)chromen-2-one?
The canonical SMILES for 4-chloro-3-(3,3-dichloroprop-2-enyl)chromen-2-one is O=c1oc2ccccc2c(Cl)c1CC=C(Cl)Cl.
What is the InChIKey of 4-chloro-3-(3,3-dichloroprop-2-enyl)chromen-2-one?
The InChIKey is NZAWZQIXOCGOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl3O2/c13-10(14)6-5-8-11(15)7-3-1-2-4-9(7)17-12(8)16/h1-4,6H,5H2.
What are the key properties of 4-chloro-3-(3,3-dichloroprop-2-enyl)chromen-2-one?
4-chloro-3-(3,3-dichloroprop-2-enyl)chromen-2-one has a molecular weight of 289.55 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(3,3-dichloroprop-2-enyl)chromen-2-one is sourced from PubChem (CID 15322911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).