benzyl 4-carbamoyl-3-[(1R)-4,6-difluoro-2,3-dihydro-1H-inden-1-yl]benzoate

C24H19F2NO3 — CID 140712243

IUPACbenzyl 4-carbamoyl-3-[(1R)-4,6-difluoro-2,3-dihydro-1H-inden-1-yl]benzoate
SMILESNC(=O)c1ccc(C(=O)OCc2ccccc2)cc1[C@H]1CCc2c(F)cc(F)cc21
InChIInChI=1S/C24H19F2NO3/c25-16-11-21-17(8-9-18(21)22(26)12-16)20-10-15(6-7-19(20)23(27)28)24(29)30-13-14-4-2-1-3-5-14/h1-7,10-12,17H,8-9,13H2,(H2,27,28)/t17-/m1/s1
InChIKeyLCZBKJFPZJJEOU-QGZVFWFLSA-N
MW407.42 g/mol
LogP4.50
Rot. Bonds5

About benzyl 4-carbamoyl-3-[(1R)-4,6-difluoro-2,3-dihydro-1H-inden-1-yl]benzoate

benzyl 4-carbamoyl-3-[(1R)-4,6-difluoro-2,3-dihydro-1H-inden-1-yl]benzoate (PubChem CID 140712243) has the molecular formula C24H19F2NO3 and a molecular weight of 407.42 g/mol. Its IUPAC name is benzyl 4-carbamoyl-3-[(1R)-4,6-difluoro-2,3-dihydro-1H-inden-1-yl]benzoate.

Molecular Properties

Compound Namebenzyl 4-carbamoyl-3-[(1R)-4,6-difluoro-2,3-dihydro-1H-inden-1-yl]benzoate
PubChem CID140712243
Molecular FormulaC24H19F2NO3
Molecular Weight407.42 g/mol
Exact Mass407.13
IUPAC Namebenzyl 4-carbamoyl-3-[(1R)-4,6-difluoro-2,3-dihydro-1H-inden-1-yl]benzoate
SMILESNC(=O)c1ccc(C(=O)OCc2ccccc2)cc1[C@H]1CCc2c(F)cc(F)cc21
InChIInChI=1S/C24H19F2NO3/c25-16-11-21-17(8-9-18(21)22(26)12-16)20-10-15(6-7-19(20)23(27)28)24(29)30-13-14-4-2-1-3-5-14/h1-7,10-12,17H,8-9,13H2,(H2,27,28)/t17-/m1/s1
InChIKeyLCZBKJFPZJJEOU-QGZVFWFLSA-N
XLogP4.50
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-carbamoyl-3-[(1R)-4,6-difluoro-2,3-dihydro-1H-inden-1-yl]benzoate?
The IUPAC name of benzyl 4-carbamoyl-3-[(1R)-4,6-difluoro-2,3-dihydro-1H-inden-1-yl]benzoate (CID 140712243) is benzyl 4-carbamoyl-3-[(1R)-4,6-difluoro-2,3-dihydro-1H-inden-1-yl]benzoate.
What is the SMILES notation for benzyl 4-carbamoyl-3-[(1R)-4,6-difluoro-2,3-dihydro-1H-inden-1-yl]benzoate?
The canonical SMILES for benzyl 4-carbamoyl-3-[(1R)-4,6-difluoro-2,3-dihydro-1H-inden-1-yl]benzoate is NC(=O)c1ccc(C(=O)OCc2ccccc2)cc1[C@H]1CCc2c(F)cc(F)cc21.
What is the InChIKey of benzyl 4-carbamoyl-3-[(1R)-4,6-difluoro-2,3-dihydro-1H-inden-1-yl]benzoate?
The InChIKey is LCZBKJFPZJJEOU-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H19F2NO3/c25-16-11-21-17(8-9-18(21)22(26)12-16)20-10-15(6-7-19(20)23(27)28)24(29)30-13-14-4-2-1-3-5-14/h1-7,10-12,17H,8-9,13H2,(H2,27,28)/t17-/m1/s1.
What are the key properties of benzyl 4-carbamoyl-3-[(1R)-4,6-difluoro-2,3-dihydro-1H-inden-1-yl]benzoate?
benzyl 4-carbamoyl-3-[(1R)-4,6-difluoro-2,3-dihydro-1H-inden-1-yl]benzoate has a molecular weight of 407.42 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-carbamoyl-3-[(1R)-4,6-difluoro-2,3-dihydro-1H-inden-1-yl]benzoate is sourced from PubChem (CID 140712243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).