2-(3-chlorophenyl)-8-prop-1-enylchromen-4-one

C18H13ClO2 — CID 54322360

IUPAC2-(3-chlorophenyl)-8-prop-1-enylchromen-4-one
SMILESCC=Cc1cccc2c(=O)cc(-c3cccc(Cl)c3)oc12
InChIInChI=1S/C18H13ClO2/c1-2-5-12-6-4-9-15-16(20)11-17(21-18(12)15)13-7-3-8-14(19)10-13/h2-11H,1H3
InChIKeySSNCNKUWQQOJMG-UHFFFAOYSA-N
MW296.75 g/mol
LogP5.15
Rot. Bonds2

About 2-(3-chlorophenyl)-8-prop-1-enylchromen-4-one

2-(3-chlorophenyl)-8-prop-1-enylchromen-4-one (PubChem CID 54322360) has the molecular formula C18H13ClO2 and a molecular weight of 296.75 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-8-prop-1-enylchromen-4-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-8-prop-1-enylchromen-4-one
PubChem CID54322360
Molecular FormulaC18H13ClO2
Molecular Weight296.75 g/mol
Exact Mass296.06
IUPAC Name2-(3-chlorophenyl)-8-prop-1-enylchromen-4-one
SMILESCC=Cc1cccc2c(=O)cc(-c3cccc(Cl)c3)oc12
InChIInChI=1S/C18H13ClO2/c1-2-5-12-6-4-9-15-16(20)11-17(21-18(12)15)13-7-3-8-14(19)10-13/h2-11H,1H3
InChIKeySSNCNKUWQQOJMG-UHFFFAOYSA-N
XLogP5.15
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.75
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-8-prop-1-enylchromen-4-one?
The IUPAC name of 2-(3-chlorophenyl)-8-prop-1-enylchromen-4-one (CID 54322360) is 2-(3-chlorophenyl)-8-prop-1-enylchromen-4-one.
What is the SMILES notation for 2-(3-chlorophenyl)-8-prop-1-enylchromen-4-one?
The canonical SMILES for 2-(3-chlorophenyl)-8-prop-1-enylchromen-4-one is CC=Cc1cccc2c(=O)cc(-c3cccc(Cl)c3)oc12.
What is the InChIKey of 2-(3-chlorophenyl)-8-prop-1-enylchromen-4-one?
The InChIKey is SSNCNKUWQQOJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClO2/c1-2-5-12-6-4-9-15-16(20)11-17(21-18(12)15)13-7-3-8-14(19)10-13/h2-11H,1H3.
What are the key properties of 2-(3-chlorophenyl)-8-prop-1-enylchromen-4-one?
2-(3-chlorophenyl)-8-prop-1-enylchromen-4-one has a molecular weight of 296.75 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-8-prop-1-enylchromen-4-one is sourced from PubChem (CID 54322360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).