5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-3-methyl-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole

C34H31ClN2O3 — CID 145125242

IUPAC5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-3-methyl-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole
SMILESCc1noc(-c2cc(Cl)c(OCc3ccccc3)cc2OCc2ccccc2)c1-c1ccc2c(c1)CCN(C)C2
InChIInChI=1S/C34H31ClN2O3/c1-23-33(27-13-14-28-20-37(2)16-15-26(28)17-27)34(40-36-23)29-18-30(35)32(39-22-25-11-7-4-8-12-25)19-31(29)38-21-24-9-5-3-6-10-24/h3-14,17-19H,15-16,20-22H2,1-2H3
InChIKeyBSHZIQLEBPDXOT-UHFFFAOYSA-N
MW551.09 g/mol
LogP8.12
Rot. Bonds8

About 5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-3-methyl-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole

5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-3-methyl-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole (PubChem CID 145125242) has the molecular formula C34H31ClN2O3 and a molecular weight of 551.09 g/mol. Its IUPAC name is 5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-3-methyl-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole.

Molecular Properties

Compound Name5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-3-methyl-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole
PubChem CID145125242
Molecular FormulaC34H31ClN2O3
Molecular Weight551.09 g/mol
Exact Mass550.20
IUPAC Name5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-3-methyl-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole
SMILESCc1noc(-c2cc(Cl)c(OCc3ccccc3)cc2OCc2ccccc2)c1-c1ccc2c(c1)CCN(C)C2
InChIInChI=1S/C34H31ClN2O3/c1-23-33(27-13-14-28-20-37(2)16-15-26(28)17-27)34(40-36-23)29-18-30(35)32(39-22-25-11-7-4-8-12-25)19-31(29)38-21-24-9-5-3-6-10-24/h3-14,17-19H,15-16,20-22H2,1-2H3
InChIKeyBSHZIQLEBPDXOT-UHFFFAOYSA-N
XLogP8.12
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.09
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-3-methyl-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,2-oxazole-3-carboxamide
CID 135265032
3-[5-(5-chloro-4-methyl-2-phenylmethoxyphenyl)-3-methyl-1,2-oxazol-4-yl]benzaldehyde
CID 88981237
5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-[2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide
CID 135265010
5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-[2-[2-(dimethylamino)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-ethyl-1,2-oxazole-3-carboxamide
CID 135265013
5-(5-bromo-2,4-dibutoxyphenyl)-N-ethyl-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole-3-carboxamide
CID 122429977
5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-[2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide;5-(2,4-dimethyl-5-propan-2-ylphenyl)-N-ethyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxamide;trichloroborane
CID 157285418
4-amino-5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxylic acid
CID 123255919
5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-4-iodo-1,2-oxazole-3-carboxylic acid
CID 142773781
5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-N-ethyl-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 24774440
7-bromo-3-methyl-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine
CID 91591578
3-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-amine
CID 123307499
N-[[5-(5-chloro-4-methyl-2-phenylmethoxyphenyl)-4-(3-chlorophenyl)-1,2-oxazol-3-yl]methyl]ethanamine
CID 70800221

Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-3-methyl-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole?
The IUPAC name of 5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-3-methyl-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole (CID 145125242) is 5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-3-methyl-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole.
What is the SMILES notation for 5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-3-methyl-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole?
The canonical SMILES for 5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-3-methyl-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole is Cc1noc(-c2cc(Cl)c(OCc3ccccc3)cc2OCc2ccccc2)c1-c1ccc2c(c1)CCN(C)C2.
What is the InChIKey of 5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-3-methyl-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole?
The InChIKey is BSHZIQLEBPDXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClN2O3/c1-23-33(27-13-14-28-20-37(2)16-15-26(28)17-27)34(40-36-23)29-18-30(35)32(39-22-25-11-7-4-8-12-25)19-31(29)38-21-24-9-5-3-6-10-24/h3-14,17-19H,15-16,20-22H2,1-2H3.
What are the key properties of 5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-3-methyl-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole?
5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-3-methyl-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole has a molecular weight of 551.09 g/mol, XLogP of 8.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-3-methyl-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole is sourced from PubChem (CID 145125242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).