methyl 4-(3,5-difluorophenyl)-2H-chromene-6-carboxylate

C17H12F2O3 — CID 58406748

IUPACmethyl 4-(3,5-difluorophenyl)-2H-chromene-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(c1cc(F)cc(F)c1)=CCO2
InChIInChI=1S/C17H12F2O3/c1-21-17(20)10-2-3-16-15(8-10)14(4-5-22-16)11-6-12(18)9-13(19)7-11/h2-4,6-9H,5H2,1H3
InChIKeyXFMCHHZJKJTZTA-UHFFFAOYSA-N
MW302.28 g/mol
LogP3.58
Rot. Bonds2

About methyl 4-(3,5-difluorophenyl)-2H-chromene-6-carboxylate

methyl 4-(3,5-difluorophenyl)-2H-chromene-6-carboxylate (PubChem CID 58406748) has the molecular formula C17H12F2O3 and a molecular weight of 302.28 g/mol. Its IUPAC name is methyl 4-(3,5-difluorophenyl)-2H-chromene-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,5-difluorophenyl)-2H-chromene-6-carboxylate
PubChem CID58406748
Molecular FormulaC17H12F2O3
Molecular Weight302.28 g/mol
Exact Mass302.08
IUPAC Namemethyl 4-(3,5-difluorophenyl)-2H-chromene-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(c1cc(F)cc(F)c1)=CCO2
InChIInChI=1S/C17H12F2O3/c1-21-17(20)10-2-3-16-15(8-10)14(4-5-22-16)11-6-12(18)9-13(19)7-11/h2-4,6-9H,5H2,1H3
InChIKeyXFMCHHZJKJTZTA-UHFFFAOYSA-N
XLogP3.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-phenyl-2,3-dihydro-1-benzoxepine-7-carboxylate
CID 58406511
methyl 4-(2-chloro-6-methoxyphenyl)-2H-chromene-6-carboxylate
CID 70895512
3-fluoro-5-(2-fluoro-5-methoxycarbonylphenyl)benzoic acid
CID 53227934
methyl 3,5-difluorobenzoate
CID 2775360
N-(diaminomethylidene)-4-(2,6-difluoro-4-methoxyphenyl)-2H-chromene-6-carboxamide
CID 25190262
ethane;4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromene
CID 153338729
methyl 8-fluoro-4-(2-methylphenyl)-2H-chromene-6-carboxylate
CID 58406673
N-(diaminomethylidene)-4-phenyl-2H-chromene-6-carboxamide
CID 58407018
methyl 2,2-dimethyl-4-(2,4,5-trifluorophenyl)chromene-6-carboxylate
CID 58406737
methyl 8-(3,4-difluorophenyl)-5,6-dihydronaphthalene-2-carboxylate
CID 58407203
methyl 2H-chromene-7-carboxylate
CID 22313309
methyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate
CID 118098434

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,5-difluorophenyl)-2H-chromene-6-carboxylate?
The IUPAC name of methyl 4-(3,5-difluorophenyl)-2H-chromene-6-carboxylate (CID 58406748) is methyl 4-(3,5-difluorophenyl)-2H-chromene-6-carboxylate.
What is the SMILES notation for methyl 4-(3,5-difluorophenyl)-2H-chromene-6-carboxylate?
The canonical SMILES for methyl 4-(3,5-difluorophenyl)-2H-chromene-6-carboxylate is COC(=O)c1ccc2c(c1)C(c1cc(F)cc(F)c1)=CCO2.
What is the InChIKey of methyl 4-(3,5-difluorophenyl)-2H-chromene-6-carboxylate?
The InChIKey is XFMCHHZJKJTZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2O3/c1-21-17(20)10-2-3-16-15(8-10)14(4-5-22-16)11-6-12(18)9-13(19)7-11/h2-4,6-9H,5H2,1H3.
What are the key properties of methyl 4-(3,5-difluorophenyl)-2H-chromene-6-carboxylate?
methyl 4-(3,5-difluorophenyl)-2H-chromene-6-carboxylate has a molecular weight of 302.28 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,5-difluorophenyl)-2H-chromene-6-carboxylate is sourced from PubChem (CID 58406748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).