benzyl 2-(5-bromo-3-oxo-1H-isoindol-2-yl)-4-(3,4-difluorophenyl)benzoate

C28H18BrF2NO3 — CID 146486568

IUPACbenzyl 2-(5-bromo-3-oxo-1H-isoindol-2-yl)-4-(3,4-difluorophenyl)benzoate
SMILESO=C(OCc1ccccc1)c1ccc(-c2ccc(F)c(F)c2)cc1N1Cc2ccc(Br)cc2C1=O
InChIInChI=1S/C28H18BrF2NO3/c29-21-9-6-20-15-32(27(33)23(20)14-21)26-13-19(18-8-11-24(30)25(31)12-18)7-10-22(26)28(34)35-16-17-4-2-1-3-5-17/h1-14H,15-16H2
InChIKeyDKNVULDBRFBCPB-UHFFFAOYSA-N
MW534.36 g/mol
LogP6.91
Rot. Bonds5

About benzyl 2-(5-bromo-3-oxo-1H-isoindol-2-yl)-4-(3,4-difluorophenyl)benzoate

benzyl 2-(5-bromo-3-oxo-1H-isoindol-2-yl)-4-(3,4-difluorophenyl)benzoate (PubChem CID 146486568) has the molecular formula C28H18BrF2NO3 and a molecular weight of 534.36 g/mol. Its IUPAC name is benzyl 2-(5-bromo-3-oxo-1H-isoindol-2-yl)-4-(3,4-difluorophenyl)benzoate.

Molecular Properties

Compound Namebenzyl 2-(5-bromo-3-oxo-1H-isoindol-2-yl)-4-(3,4-difluorophenyl)benzoate
PubChem CID146486568
Molecular FormulaC28H18BrF2NO3
Molecular Weight534.36 g/mol
Exact Mass533.04
IUPAC Namebenzyl 2-(5-bromo-3-oxo-1H-isoindol-2-yl)-4-(3,4-difluorophenyl)benzoate
SMILESO=C(OCc1ccccc1)c1ccc(-c2ccc(F)c(F)c2)cc1N1Cc2ccc(Br)cc2C1=O
InChIInChI=1S/C28H18BrF2NO3/c29-21-9-6-20-15-32(27(33)23(20)14-21)26-13-19(18-8-11-24(30)25(31)12-18)7-10-22(26)28(34)35-16-17-4-2-1-3-5-17/h1-14H,15-16H2
InChIKeyDKNVULDBRFBCPB-UHFFFAOYSA-N
XLogP6.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.36
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(5-bromo-3-oxo-1H-isoindol-2-yl)-4-(3,4-difluorophenyl)benzoate?
The IUPAC name of benzyl 2-(5-bromo-3-oxo-1H-isoindol-2-yl)-4-(3,4-difluorophenyl)benzoate (CID 146486568) is benzyl 2-(5-bromo-3-oxo-1H-isoindol-2-yl)-4-(3,4-difluorophenyl)benzoate.
What is the SMILES notation for benzyl 2-(5-bromo-3-oxo-1H-isoindol-2-yl)-4-(3,4-difluorophenyl)benzoate?
The canonical SMILES for benzyl 2-(5-bromo-3-oxo-1H-isoindol-2-yl)-4-(3,4-difluorophenyl)benzoate is O=C(OCc1ccccc1)c1ccc(-c2ccc(F)c(F)c2)cc1N1Cc2ccc(Br)cc2C1=O.
What is the InChIKey of benzyl 2-(5-bromo-3-oxo-1H-isoindol-2-yl)-4-(3,4-difluorophenyl)benzoate?
The InChIKey is DKNVULDBRFBCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18BrF2NO3/c29-21-9-6-20-15-32(27(33)23(20)14-21)26-13-19(18-8-11-24(30)25(31)12-18)7-10-22(26)28(34)35-16-17-4-2-1-3-5-17/h1-14H,15-16H2.
What are the key properties of benzyl 2-(5-bromo-3-oxo-1H-isoindol-2-yl)-4-(3,4-difluorophenyl)benzoate?
benzyl 2-(5-bromo-3-oxo-1H-isoindol-2-yl)-4-(3,4-difluorophenyl)benzoate has a molecular weight of 534.36 g/mol, XLogP of 6.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(5-bromo-3-oxo-1H-isoindol-2-yl)-4-(3,4-difluorophenyl)benzoate is sourced from PubChem (CID 146486568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).