3-[(2-chloro-6-fluorophenyl)methyl]-7-hydroxy-4-propylchromen-2-one

C19H16ClFO3 — CID 6060945

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-7-hydroxy-4-propylchromen-2-one
SMILESCCCc1c(Cc2c(F)cccc2Cl)c(=O)oc2cc(O)ccc12
InChIInChI=1S/C19H16ClFO3/c1-2-4-12-13-8-7-11(22)9-18(13)24-19(23)14(12)10-15-16(20)5-3-6-17(15)21/h3,5-9,22H,2,4,10H2,1H3
InChIKeyWGQGETDQJYTUHH-UHFFFAOYSA-N
MW346.79 g/mol
LogP4.83
Rot. Bonds4

About 3-[(2-chloro-6-fluorophenyl)methyl]-7-hydroxy-4-propylchromen-2-one

3-[(2-chloro-6-fluorophenyl)methyl]-7-hydroxy-4-propylchromen-2-one (PubChem CID 6060945) has the molecular formula C19H16ClFO3 and a molecular weight of 346.79 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-7-hydroxy-4-propylchromen-2-one.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-7-hydroxy-4-propylchromen-2-one
PubChem CID6060945
Molecular FormulaC19H16ClFO3
Molecular Weight346.79 g/mol
Exact Mass346.08
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-7-hydroxy-4-propylchromen-2-one
SMILESCCCc1c(Cc2c(F)cccc2Cl)c(=O)oc2cc(O)ccc12
InChIInChI=1S/C19H16ClFO3/c1-2-4-12-13-8-7-11(22)9-18(13)24-19(23)14(12)10-15-16(20)5-3-6-17(15)21/h3,5-9,22H,2,4,10H2,1H3
InChIKeyWGQGETDQJYTUHH-UHFFFAOYSA-N
XLogP4.83
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.79
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-7-hydroxy-4-propylchromen-2-one?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-7-hydroxy-4-propylchromen-2-one (CID 6060945) is 3-[(2-chloro-6-fluorophenyl)methyl]-7-hydroxy-4-propylchromen-2-one.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-7-hydroxy-4-propylchromen-2-one?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-7-hydroxy-4-propylchromen-2-one is CCCc1c(Cc2c(F)cccc2Cl)c(=O)oc2cc(O)ccc12.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-7-hydroxy-4-propylchromen-2-one?
The InChIKey is WGQGETDQJYTUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFO3/c1-2-4-12-13-8-7-11(22)9-18(13)24-19(23)14(12)10-15-16(20)5-3-6-17(15)21/h3,5-9,22H,2,4,10H2,1H3.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-7-hydroxy-4-propylchromen-2-one?
3-[(2-chloro-6-fluorophenyl)methyl]-7-hydroxy-4-propylchromen-2-one has a molecular weight of 346.79 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl]-7-hydroxy-4-propylchromen-2-one is sourced from PubChem (CID 6060945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).