methyl (2S,3R)-3-[2-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-2,3-dihydro-1-benzofuran-6-yl]-3-cyclopropyl-2-methylpropanoate

C23H24ClFO4 — CID 118865431

IUPACmethyl (2S,3R)-3-[2-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-2,3-dihydro-1-benzofuran-6-yl]-3-cyclopropyl-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)[C@H](c1ccc2c(c1)OC(C(O)c1ccc(Cl)cc1F)C2)C1CC1
InChIInChI=1S/C23H24ClFO4/c1-12(23(27)28-2)21(13-3-4-13)15-6-5-14-9-20(29-19(14)10-15)22(26)17-8-7-16(24)11-18(17)25/h5-8,10-13,20-22,26H,3-4,9H2,1-2H3/t12-,20?,21-,22?/m0/s1
InChIKeyATDDYVCAKVEOCD-NGFSABJISA-N
MW418.89 g/mol
LogP4.82
Rot. Bonds6

About methyl (2S,3R)-3-[2-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-2,3-dihydro-1-benzofuran-6-yl]-3-cyclopropyl-2-methylpropanoate

methyl (2S,3R)-3-[2-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-2,3-dihydro-1-benzofuran-6-yl]-3-cyclopropyl-2-methylpropanoate (PubChem CID 118865431) has the molecular formula C23H24ClFO4 and a molecular weight of 418.89 g/mol. Its IUPAC name is methyl (2S,3R)-3-[2-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-2,3-dihydro-1-benzofuran-6-yl]-3-cyclopropyl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-[2-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-2,3-dihydro-1-benzofuran-6-yl]-3-cyclopropyl-2-methylpropanoate
PubChem CID118865431
Molecular FormulaC23H24ClFO4
Molecular Weight418.89 g/mol
Exact Mass418.13
IUPAC Namemethyl (2S,3R)-3-[2-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-2,3-dihydro-1-benzofuran-6-yl]-3-cyclopropyl-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)[C@H](c1ccc2c(c1)OC(C(O)c1ccc(Cl)cc1F)C2)C1CC1
InChIInChI=1S/C23H24ClFO4/c1-12(23(27)28-2)21(13-3-4-13)15-6-5-14-9-20(29-19(14)10-15)22(26)17-8-7-16(24)11-18(17)25/h5-8,10-13,20-22,26H,3-4,9H2,1-2H3/t12-,20?,21-,22?/m0/s1
InChIKeyATDDYVCAKVEOCD-NGFSABJISA-N
XLogP4.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.89
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-[2-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-2,3-dihydro-1-benzofuran-6-yl]-3-cyclopropyl-2-methylpropanoate?
The IUPAC name of methyl (2S,3R)-3-[2-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-2,3-dihydro-1-benzofuran-6-yl]-3-cyclopropyl-2-methylpropanoate (CID 118865431) is methyl (2S,3R)-3-[2-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-2,3-dihydro-1-benzofuran-6-yl]-3-cyclopropyl-2-methylpropanoate.
What is the SMILES notation for methyl (2S,3R)-3-[2-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-2,3-dihydro-1-benzofuran-6-yl]-3-cyclopropyl-2-methylpropanoate?
The canonical SMILES for methyl (2S,3R)-3-[2-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-2,3-dihydro-1-benzofuran-6-yl]-3-cyclopropyl-2-methylpropanoate is COC(=O)[C@@H](C)[C@H](c1ccc2c(c1)OC(C(O)c1ccc(Cl)cc1F)C2)C1CC1.
What is the InChIKey of methyl (2S,3R)-3-[2-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-2,3-dihydro-1-benzofuran-6-yl]-3-cyclopropyl-2-methylpropanoate?
The InChIKey is ATDDYVCAKVEOCD-NGFSABJISA-N. The full InChI is InChI=1S/C23H24ClFO4/c1-12(23(27)28-2)21(13-3-4-13)15-6-5-14-9-20(29-19(14)10-15)22(26)17-8-7-16(24)11-18(17)25/h5-8,10-13,20-22,26H,3-4,9H2,1-2H3/t12-,20?,21-,22?/m0/s1.
What are the key properties of methyl (2S,3R)-3-[2-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-2,3-dihydro-1-benzofuran-6-yl]-3-cyclopropyl-2-methylpropanoate?
methyl (2S,3R)-3-[2-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-2,3-dihydro-1-benzofuran-6-yl]-3-cyclopropyl-2-methylpropanoate has a molecular weight of 418.89 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-[2-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-2,3-dihydro-1-benzofuran-6-yl]-3-cyclopropyl-2-methylpropanoate is sourced from PubChem (CID 118865431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).