[4-(bromomethyl)-2-hydroxy-5-(2-methylpropyl)phenyl]-(1,3-dihydroisoindol-2-yl)methanone

C20H22BrNO2 — CID 156596190

IUPAC[4-(bromomethyl)-2-hydroxy-5-(2-methylpropyl)phenyl]-(1,3-dihydroisoindol-2-yl)methanone
SMILESCC(C)Cc1cc(C(=O)N2Cc3ccccc3C2)c(O)cc1CBr
InChIInChI=1S/C20H22BrNO2/c1-13(2)7-16-8-18(19(23)9-17(16)10-21)20(24)22-11-14-5-3-4-6-15(14)12-22/h3-6,8-9,13,23H,7,10-12H2,1-2H3
InChIKeyFYHWVCHEMWEIMQ-UHFFFAOYSA-N
MW388.31 g/mol
LogP4.64
Rot. Bonds4

About [4-(bromomethyl)-2-hydroxy-5-(2-methylpropyl)phenyl]-(1,3-dihydroisoindol-2-yl)methanone

[4-(bromomethyl)-2-hydroxy-5-(2-methylpropyl)phenyl]-(1,3-dihydroisoindol-2-yl)methanone (PubChem CID 156596190) has the molecular formula C20H22BrNO2 and a molecular weight of 388.31 g/mol. Its IUPAC name is [4-(bromomethyl)-2-hydroxy-5-(2-methylpropyl)phenyl]-(1,3-dihydroisoindol-2-yl)methanone.

Molecular Properties

Compound Name[4-(bromomethyl)-2-hydroxy-5-(2-methylpropyl)phenyl]-(1,3-dihydroisoindol-2-yl)methanone
PubChem CID156596190
Molecular FormulaC20H22BrNO2
Molecular Weight388.31 g/mol
Exact Mass387.08
IUPAC Name[4-(bromomethyl)-2-hydroxy-5-(2-methylpropyl)phenyl]-(1,3-dihydroisoindol-2-yl)methanone
SMILESCC(C)Cc1cc(C(=O)N2Cc3ccccc3C2)c(O)cc1CBr
InChIInChI=1S/C20H22BrNO2/c1-13(2)7-16-8-18(19(23)9-17(16)10-21)20(24)22-11-14-5-3-4-6-15(14)12-22/h3-6,8-9,13,23H,7,10-12H2,1-2H3
InChIKeyFYHWVCHEMWEIMQ-UHFFFAOYSA-N
XLogP4.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(bromomethyl)-2-hydroxy-5-(2-methylpropyl)phenyl]-(1,3-dihydroisoindol-2-yl)methanone?
The IUPAC name of [4-(bromomethyl)-2-hydroxy-5-(2-methylpropyl)phenyl]-(1,3-dihydroisoindol-2-yl)methanone (CID 156596190) is [4-(bromomethyl)-2-hydroxy-5-(2-methylpropyl)phenyl]-(1,3-dihydroisoindol-2-yl)methanone.
What is the SMILES notation for [4-(bromomethyl)-2-hydroxy-5-(2-methylpropyl)phenyl]-(1,3-dihydroisoindol-2-yl)methanone?
The canonical SMILES for [4-(bromomethyl)-2-hydroxy-5-(2-methylpropyl)phenyl]-(1,3-dihydroisoindol-2-yl)methanone is CC(C)Cc1cc(C(=O)N2Cc3ccccc3C2)c(O)cc1CBr.
What is the InChIKey of [4-(bromomethyl)-2-hydroxy-5-(2-methylpropyl)phenyl]-(1,3-dihydroisoindol-2-yl)methanone?
The InChIKey is FYHWVCHEMWEIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO2/c1-13(2)7-16-8-18(19(23)9-17(16)10-21)20(24)22-11-14-5-3-4-6-15(14)12-22/h3-6,8-9,13,23H,7,10-12H2,1-2H3.
What are the key properties of [4-(bromomethyl)-2-hydroxy-5-(2-methylpropyl)phenyl]-(1,3-dihydroisoindol-2-yl)methanone?
[4-(bromomethyl)-2-hydroxy-5-(2-methylpropyl)phenyl]-(1,3-dihydroisoindol-2-yl)methanone has a molecular weight of 388.31 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(bromomethyl)-2-hydroxy-5-(2-methylpropyl)phenyl]-(1,3-dihydroisoindol-2-yl)methanone is sourced from PubChem (CID 156596190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).