(3,3-difluorocyclohexyl)methyl 8-methoxy-2H-chromene-3-carboxylate

C18H20F2O4 — CID 119037959

IUPAC(3,3-difluorocyclohexyl)methyl 8-methoxy-2H-chromene-3-carboxylate
SMILESCOc1cccc2c1OCC(C(=O)OCC1CCCC(F)(F)C1)=C2
InChIInChI=1S/C18H20F2O4/c1-22-15-6-2-5-13-8-14(11-23-16(13)15)17(21)24-10-12-4-3-7-18(19,20)9-12/h2,5-6,8,12H,3-4,7,9-11H2,1H3
InChIKeyJGKJWCSDKNYPQZ-UHFFFAOYSA-N
MW338.35 g/mol
LogP3.84
Rot. Bonds4

About (3,3-difluorocyclohexyl)methyl 8-methoxy-2H-chromene-3-carboxylate

(3,3-difluorocyclohexyl)methyl 8-methoxy-2H-chromene-3-carboxylate (PubChem CID 119037959) has the molecular formula C18H20F2O4 and a molecular weight of 338.35 g/mol. Its IUPAC name is (3,3-difluorocyclohexyl)methyl 8-methoxy-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name(3,3-difluorocyclohexyl)methyl 8-methoxy-2H-chromene-3-carboxylate
PubChem CID119037959
Molecular FormulaC18H20F2O4
Molecular Weight338.35 g/mol
Exact Mass338.13
IUPAC Name(3,3-difluorocyclohexyl)methyl 8-methoxy-2H-chromene-3-carboxylate
SMILESCOc1cccc2c1OCC(C(=O)OCC1CCCC(F)(F)C1)=C2
InChIInChI=1S/C18H20F2O4/c1-22-15-6-2-5-13-8-14(11-23-16(13)15)17(21)24-10-12-4-3-7-18(19,20)9-12/h2,5-6,8,12H,3-4,7,9-11H2,1H3
InChIKeyJGKJWCSDKNYPQZ-UHFFFAOYSA-N
XLogP3.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3,3-difluorocyclohexyl)methyl 8-methoxy-2H-chromene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclohexyl)methyl 8-methoxy-2H-chromene-3-carboxylate?
The IUPAC name of (3,3-difluorocyclohexyl)methyl 8-methoxy-2H-chromene-3-carboxylate (CID 119037959) is (3,3-difluorocyclohexyl)methyl 8-methoxy-2H-chromene-3-carboxylate.
What is the SMILES notation for (3,3-difluorocyclohexyl)methyl 8-methoxy-2H-chromene-3-carboxylate?
The canonical SMILES for (3,3-difluorocyclohexyl)methyl 8-methoxy-2H-chromene-3-carboxylate is COc1cccc2c1OCC(C(=O)OCC1CCCC(F)(F)C1)=C2.
What is the InChIKey of (3,3-difluorocyclohexyl)methyl 8-methoxy-2H-chromene-3-carboxylate?
The InChIKey is JGKJWCSDKNYPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2O4/c1-22-15-6-2-5-13-8-14(11-23-16(13)15)17(21)24-10-12-4-3-7-18(19,20)9-12/h2,5-6,8,12H,3-4,7,9-11H2,1H3.
What are the key properties of (3,3-difluorocyclohexyl)methyl 8-methoxy-2H-chromene-3-carboxylate?
(3,3-difluorocyclohexyl)methyl 8-methoxy-2H-chromene-3-carboxylate has a molecular weight of 338.35 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclohexyl)methyl 8-methoxy-2H-chromene-3-carboxylate is sourced from PubChem (CID 119037959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).