[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl 2,3-dihydro-1-benzofuran-5-carboxylate

C22H14F6O4 — CID 2810993

IUPAC[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl 2,3-dihydro-1-benzofuran-5-carboxylate
SMILESO=C(OCc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1)c1ccc2c(c1)CCO2
InChIInChI=1S/C22H14F6O4/c23-21(24,25)15-8-14(9-16(10-15)22(26,27)28)19-4-2-17(32-19)11-31-20(29)13-1-3-18-12(7-13)5-6-30-18/h1-4,7-10H,5-6,11H2
InChIKeyZOOFJSMRKUIHHD-UHFFFAOYSA-N
MW456.34 g/mol
LogP6.28
Rot. Bonds4

About [5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl 2,3-dihydro-1-benzofuran-5-carboxylate

[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl 2,3-dihydro-1-benzofuran-5-carboxylate (PubChem CID 2810993) has the molecular formula C22H14F6O4 and a molecular weight of 456.34 g/mol. Its IUPAC name is [5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl 2,3-dihydro-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Name[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl 2,3-dihydro-1-benzofuran-5-carboxylate
PubChem CID2810993
Molecular FormulaC22H14F6O4
Molecular Weight456.34 g/mol
Exact Mass456.08
IUPAC Name[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl 2,3-dihydro-1-benzofuran-5-carboxylate
SMILESO=C(OCc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1)c1ccc2c(c1)CCO2
InChIInChI=1S/C22H14F6O4/c23-21(24,25)15-8-14(9-16(10-15)22(26,27)28)19-4-2-17(32-19)11-31-20(29)13-1-3-18-12(7-13)5-6-30-18/h1-4,7-10H,5-6,11H2
InChIKeyZOOFJSMRKUIHHD-UHFFFAOYSA-N
XLogP6.28
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.34
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl 2,3-dihydro-1-benzofuran-5-carboxylate with MolForge

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Related Compounds

Methyl 5-{[(4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]methyl}-2-furoate
CID 2055778
[4-[4-(Furan-2-carbonyloxy)phenyl]phenyl] furan-2-carboxylate
CID 980642
Methyl 5-((4-benzoylphenoxy)methyl)furan-2-carboxylate
CID 4378040
AMPK Activator
CID 16760291
7-[2-[3,5-Bis(trifluoromethyl)phenyl]-2-oxoethoxy]-4-methylchromen-2-one
CID 127032717
egonol-9(Z),12(Z)linoleate
CID 56598866
Ethyl 1-benzofuran-2-carboxylate
CID 641368
Benfurodil Hemisuccinate
CID 71817
2-Oxo-2-phenylethyl 1-benzofuran-2-carboxylate
CID 684686
4-Methylphenyl 1-benzofuran-2-carboxylate
CID 725716
methyl 2-[[(2Z)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 2029327
5-(Methoxymethyl)-1-benzofuran-2-carboxylic acid
CID 3239885

Frequently Asked Questions

What is the IUPAC name of [5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl 2,3-dihydro-1-benzofuran-5-carboxylate?
The IUPAC name of [5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl 2,3-dihydro-1-benzofuran-5-carboxylate (CID 2810993) is [5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl 2,3-dihydro-1-benzofuran-5-carboxylate.
What is the SMILES notation for [5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl 2,3-dihydro-1-benzofuran-5-carboxylate?
The canonical SMILES for [5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl 2,3-dihydro-1-benzofuran-5-carboxylate is O=C(OCc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1)c1ccc2c(c1)CCO2.
What is the InChIKey of [5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl 2,3-dihydro-1-benzofuran-5-carboxylate?
The InChIKey is ZOOFJSMRKUIHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F6O4/c23-21(24,25)15-8-14(9-16(10-15)22(26,27)28)19-4-2-17(32-19)11-31-20(29)13-1-3-18-12(7-13)5-6-30-18/h1-4,7-10H,5-6,11H2.
What are the key properties of [5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl 2,3-dihydro-1-benzofuran-5-carboxylate?
[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl 2,3-dihydro-1-benzofuran-5-carboxylate has a molecular weight of 456.34 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl 2,3-dihydro-1-benzofuran-5-carboxylate is sourced from PubChem (CID 2810993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).