6-chloro-7-[(2,6-difluorophenyl)methoxy]-4-propylchromen-2-one

C19H15ClF2O3 — CID 1295989

IUPAC6-chloro-7-[(2,6-difluorophenyl)methoxy]-4-propylchromen-2-one
SMILESCCCc1cc(=O)oc2cc(OCc3c(F)cccc3F)c(Cl)cc12
InChIInChI=1S/C19H15ClF2O3/c1-2-4-11-7-19(23)25-17-9-18(14(20)8-12(11)17)24-10-13-15(21)5-3-6-16(13)22/h3,5-9H,2,4,10H2,1H3
InChIKeyRKYMJTCLIBHMLK-UHFFFAOYSA-N
MW364.78 g/mol
LogP5.26
Rot. Bonds5

About 6-chloro-7-[(2,6-difluorophenyl)methoxy]-4-propylchromen-2-one

6-chloro-7-[(2,6-difluorophenyl)methoxy]-4-propylchromen-2-one (PubChem CID 1295989) has the molecular formula C19H15ClF2O3 and a molecular weight of 364.78 g/mol. Its IUPAC name is 6-chloro-7-[(2,6-difluorophenyl)methoxy]-4-propylchromen-2-one.

Molecular Properties

Compound Name6-chloro-7-[(2,6-difluorophenyl)methoxy]-4-propylchromen-2-one
PubChem CID1295989
Molecular FormulaC19H15ClF2O3
Molecular Weight364.78 g/mol
Exact Mass364.07
IUPAC Name6-chloro-7-[(2,6-difluorophenyl)methoxy]-4-propylchromen-2-one
SMILESCCCc1cc(=O)oc2cc(OCc3c(F)cccc3F)c(Cl)cc12
InChIInChI=1S/C19H15ClF2O3/c1-2-4-11-7-19(23)25-17-9-18(14(20)8-12(11)17)24-10-13-15(21)5-3-6-16(13)22/h3,5-9H,2,4,10H2,1H3
InChIKeyRKYMJTCLIBHMLK-UHFFFAOYSA-N
XLogP5.26
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.78
LogP ≤ 55.26
H-Bond Donors ≤ 50
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 6-chloro-7-[(2,6-difluorophenyl)methoxy]-4-propylchromen-2-one?
The IUPAC name of 6-chloro-7-[(2,6-difluorophenyl)methoxy]-4-propylchromen-2-one (CID 1295989) is 6-chloro-7-[(2,6-difluorophenyl)methoxy]-4-propylchromen-2-one.
What is the SMILES notation for 6-chloro-7-[(2,6-difluorophenyl)methoxy]-4-propylchromen-2-one?
The canonical SMILES for 6-chloro-7-[(2,6-difluorophenyl)methoxy]-4-propylchromen-2-one is CCCc1cc(=O)oc2cc(OCc3c(F)cccc3F)c(Cl)cc12.
What is the InChIKey of 6-chloro-7-[(2,6-difluorophenyl)methoxy]-4-propylchromen-2-one?
The InChIKey is RKYMJTCLIBHMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2O3/c1-2-4-11-7-19(23)25-17-9-18(14(20)8-12(11)17)24-10-13-15(21)5-3-6-16(13)22/h3,5-9H,2,4,10H2,1H3.
What are the key properties of 6-chloro-7-[(2,6-difluorophenyl)methoxy]-4-propylchromen-2-one?
6-chloro-7-[(2,6-difluorophenyl)methoxy]-4-propylchromen-2-one has a molecular weight of 364.78 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[(2,6-difluorophenyl)methoxy]-4-propylchromen-2-one is sourced from PubChem (CID 1295989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).