benzyl 6-(2-hydroxyethyl)-4-phenyl-1,3-dihydroisoindole-2-carboxylate

C24H23NO3 — CID 130430792

IUPACbenzyl 6-(2-hydroxyethyl)-4-phenyl-1,3-dihydroisoindole-2-carboxylate
SMILESO=C(OCc1ccccc1)N1Cc2cc(CCO)cc(-c3ccccc3)c2C1
InChIInChI=1S/C24H23NO3/c26-12-11-19-13-21-15-25(24(27)28-17-18-7-3-1-4-8-18)16-23(21)22(14-19)20-9-5-2-6-10-20/h1-10,13-14,26H,11-12,15-17H2
InChIKeyPNQBURFLDHOUHF-UHFFFAOYSA-N
MW373.45 g/mol
LogP4.54
Rot. Bonds5

About benzyl 6-(2-hydroxyethyl)-4-phenyl-1,3-dihydroisoindole-2-carboxylate

benzyl 6-(2-hydroxyethyl)-4-phenyl-1,3-dihydroisoindole-2-carboxylate (PubChem CID 130430792) has the molecular formula C24H23NO3 and a molecular weight of 373.45 g/mol. Its IUPAC name is benzyl 6-(2-hydroxyethyl)-4-phenyl-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 6-(2-hydroxyethyl)-4-phenyl-1,3-dihydroisoindole-2-carboxylate
PubChem CID130430792
Molecular FormulaC24H23NO3
Molecular Weight373.45 g/mol
Exact Mass373.17
IUPAC Namebenzyl 6-(2-hydroxyethyl)-4-phenyl-1,3-dihydroisoindole-2-carboxylate
SMILESO=C(OCc1ccccc1)N1Cc2cc(CCO)cc(-c3ccccc3)c2C1
InChIInChI=1S/C24H23NO3/c26-12-11-19-13-21-15-25(24(27)28-17-18-7-3-1-4-8-18)16-23(21)22(14-19)20-9-5-2-6-10-20/h1-10,13-14,26H,11-12,15-17H2
InChIKeyPNQBURFLDHOUHF-UHFFFAOYSA-N
XLogP4.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 6-(methylsulfanylmethyl)-4-phenyl-1,3-dihydroisoindole-2-carboxylate
CID 130430825
6-amino-2-phenylmethoxycarbonyl-1,3-dihydroisoindole-5-carboxylic acid
CID 171588260
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
benzyl piperidine-1-carboxylate
CID 158057698
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133061367
benzyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate
CID 63308848
benzyl 3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 58417718
2-[2-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 71612101
3-(hydroxymethyl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 68530600
benzyl 1,3-thiazolidine-3-carboxylate
CID 139958620

Frequently Asked Questions

What is the IUPAC name of benzyl 6-(2-hydroxyethyl)-4-phenyl-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of benzyl 6-(2-hydroxyethyl)-4-phenyl-1,3-dihydroisoindole-2-carboxylate (CID 130430792) is benzyl 6-(2-hydroxyethyl)-4-phenyl-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for benzyl 6-(2-hydroxyethyl)-4-phenyl-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for benzyl 6-(2-hydroxyethyl)-4-phenyl-1,3-dihydroisoindole-2-carboxylate is O=C(OCc1ccccc1)N1Cc2cc(CCO)cc(-c3ccccc3)c2C1.
What is the InChIKey of benzyl 6-(2-hydroxyethyl)-4-phenyl-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is PNQBURFLDHOUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO3/c26-12-11-19-13-21-15-25(24(27)28-17-18-7-3-1-4-8-18)16-23(21)22(14-19)20-9-5-2-6-10-20/h1-10,13-14,26H,11-12,15-17H2.
What are the key properties of benzyl 6-(2-hydroxyethyl)-4-phenyl-1,3-dihydroisoindole-2-carboxylate?
benzyl 6-(2-hydroxyethyl)-4-phenyl-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-(2-hydroxyethyl)-4-phenyl-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 130430792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).