methyl 4-(2,6-difluorophenyl)-2,2-dimethylchromene-6-carboxylate

C19H16F2O3 — CID 58406516

IUPACmethyl 4-(2,6-difluorophenyl)-2,2-dimethylchromene-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(c1c(F)cccc1F)=CC(C)(C)O2
InChIInChI=1S/C19H16F2O3/c1-19(2)10-13(17-14(20)5-4-6-15(17)21)12-9-11(18(22)23-3)7-8-16(12)24-19/h4-10H,1-3H3
InChIKeyHKVWOBGYSMLNRY-UHFFFAOYSA-N
MW330.33 g/mol
LogP4.35
Rot. Bonds2

About methyl 4-(2,6-difluorophenyl)-2,2-dimethylchromene-6-carboxylate

methyl 4-(2,6-difluorophenyl)-2,2-dimethylchromene-6-carboxylate (PubChem CID 58406516) has the molecular formula C19H16F2O3 and a molecular weight of 330.33 g/mol. Its IUPAC name is methyl 4-(2,6-difluorophenyl)-2,2-dimethylchromene-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,6-difluorophenyl)-2,2-dimethylchromene-6-carboxylate
PubChem CID58406516
Molecular FormulaC19H16F2O3
Molecular Weight330.33 g/mol
Exact Mass330.11
IUPAC Namemethyl 4-(2,6-difluorophenyl)-2,2-dimethylchromene-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(c1c(F)cccc1F)=CC(C)(C)O2
InChIInChI=1S/C19H16F2O3/c1-19(2)10-13(17-14(20)5-4-6-15(17)21)12-9-11(18(22)23-3)7-8-16(12)24-19/h4-10H,1-3H3
InChIKeyHKVWOBGYSMLNRY-UHFFFAOYSA-N
XLogP4.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2,2-dimethyl-4-(2,4,5-trifluorophenyl)chromene-6-carboxylate
CID 58406737
2,2-dimethyl-4-(2,3,4-trifluorophenyl)chromene-6-carboxylic acid
CID 58407323
methyl 4-(2-fluoro-6-methylphenyl)-2-methyl-2H-chromene-6-carboxylate
CID 58406932
lithium;4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]benzoic acid;methyl 4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]benzoate;hydroxide
CID 167593581
4-(2-hydroxyphenyl)-2,2-dimethylchromene-6-carboxylic acid
CID 58406905
methyl 8-fluoronaphthalene-2-carboxylate
CID 133084151
N-(diaminomethylidene)-4-(2-methoxyphenyl)-2,2-dimethylchromene-6-carboxamide
CID 58406629
N-[3-(6-benzoyl-2,2-dimethylchromen-4-yl)phenyl]acetamide
CID 10572896
methyl 2,2-dimethyl-3H-1-benzofuran-5-carboxylate
CID 15284749
methyl 4-(2,6-dichlorophenyl)-2-methyl-2H-chromene-6-carboxylate
CID 58407399
methyl 9-methyl-6,7-dihydrobenzo[d][1]benzoxepine-2-carboxylate
CID 118654720
methyl 4-hydroxyimino-2,2-dimethyl-3H-chromene-6-carboxylate
CID 142688065

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,6-difluorophenyl)-2,2-dimethylchromene-6-carboxylate?
The IUPAC name of methyl 4-(2,6-difluorophenyl)-2,2-dimethylchromene-6-carboxylate (CID 58406516) is methyl 4-(2,6-difluorophenyl)-2,2-dimethylchromene-6-carboxylate.
What is the SMILES notation for methyl 4-(2,6-difluorophenyl)-2,2-dimethylchromene-6-carboxylate?
The canonical SMILES for methyl 4-(2,6-difluorophenyl)-2,2-dimethylchromene-6-carboxylate is COC(=O)c1ccc2c(c1)C(c1c(F)cccc1F)=CC(C)(C)O2.
What is the InChIKey of methyl 4-(2,6-difluorophenyl)-2,2-dimethylchromene-6-carboxylate?
The InChIKey is HKVWOBGYSMLNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2O3/c1-19(2)10-13(17-14(20)5-4-6-15(17)21)12-9-11(18(22)23-3)7-8-16(12)24-19/h4-10H,1-3H3.
What are the key properties of methyl 4-(2,6-difluorophenyl)-2,2-dimethylchromene-6-carboxylate?
methyl 4-(2,6-difluorophenyl)-2,2-dimethylchromene-6-carboxylate has a molecular weight of 330.33 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,6-difluorophenyl)-2,2-dimethylchromene-6-carboxylate is sourced from PubChem (CID 58406516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).