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

C18H13ClF2O3 — CID 2211086

IUPAC6-chloro-7-[(2,6-difluorophenyl)methoxy]-4-ethylchromen-2-one
SMILESCCc1cc(=O)oc2cc(OCc3c(F)cccc3F)c(Cl)cc12
InChIInChI=1S/C18H13ClF2O3/c1-2-10-6-18(22)24-16-8-17(13(19)7-11(10)16)23-9-12-14(20)4-3-5-15(12)21/h3-8H,2,9H2,1H3
InChIKeyOXEZQDFZFAITSJ-UHFFFAOYSA-N
MW350.75 g/mol
LogP4.87
Rot. Bonds4

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

6-chloro-7-[(2,6-difluorophenyl)methoxy]-4-ethylchromen-2-one (PubChem CID 2211086) has the molecular formula C18H13ClF2O3 and a molecular weight of 350.75 g/mol. Its IUPAC name is 6-chloro-7-[(2,6-difluorophenyl)methoxy]-4-ethylchromen-2-one.

Molecular Properties

Compound Name6-chloro-7-[(2,6-difluorophenyl)methoxy]-4-ethylchromen-2-one
PubChem CID2211086
Molecular FormulaC18H13ClF2O3
Molecular Weight350.75 g/mol
Exact Mass350.05
IUPAC Name6-chloro-7-[(2,6-difluorophenyl)methoxy]-4-ethylchromen-2-one
SMILESCCc1cc(=O)oc2cc(OCc3c(F)cccc3F)c(Cl)cc12
InChIInChI=1S/C18H13ClF2O3/c1-2-10-6-18(22)24-16-8-17(13(19)7-11(10)16)23-9-12-14(20)4-3-5-15(12)21/h3-8H,2,9H2,1H3
InChIKeyOXEZQDFZFAITSJ-UHFFFAOYSA-N
XLogP4.87
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.75
LogP ≤ 54.87
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-ethylchromen-2-one?
The IUPAC name of 6-chloro-7-[(2,6-difluorophenyl)methoxy]-4-ethylchromen-2-one (CID 2211086) is 6-chloro-7-[(2,6-difluorophenyl)methoxy]-4-ethylchromen-2-one.
What is the SMILES notation for 6-chloro-7-[(2,6-difluorophenyl)methoxy]-4-ethylchromen-2-one?
The canonical SMILES for 6-chloro-7-[(2,6-difluorophenyl)methoxy]-4-ethylchromen-2-one is CCc1cc(=O)oc2cc(OCc3c(F)cccc3F)c(Cl)cc12.
What is the InChIKey of 6-chloro-7-[(2,6-difluorophenyl)methoxy]-4-ethylchromen-2-one?
The InChIKey is OXEZQDFZFAITSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2O3/c1-2-10-6-18(22)24-16-8-17(13(19)7-11(10)16)23-9-12-14(20)4-3-5-15(12)21/h3-8H,2,9H2,1H3.
What are the key properties of 6-chloro-7-[(2,6-difluorophenyl)methoxy]-4-ethylchromen-2-one?
6-chloro-7-[(2,6-difluorophenyl)methoxy]-4-ethylchromen-2-one has a molecular weight of 350.75 g/mol, XLogP of 4.87, 4 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-ethylchromen-2-one is sourced from PubChem (CID 2211086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).