[3-[(2-chlorophenyl)methoxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4-dichlorophenyl)methanone

C24H20Cl3NO2 — CID 123701886

IUPAC[3-[(2-chlorophenyl)methoxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4-dichlorophenyl)methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1Cc2ccccc2CC1COCc1ccccc1Cl
InChIInChI=1S/C24H20Cl3NO2/c25-21-8-4-3-7-19(21)14-30-15-20-11-16-5-1-2-6-18(16)13-28(20)24(29)17-9-10-22(26)23(27)12-17/h1-10,12,20H,11,13-15H2
InChIKeySMUQFIHGCGQOSC-UHFFFAOYSA-N
MW460.79 g/mol
LogP6.43
Rot. Bonds5

About [3-[(2-chlorophenyl)methoxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4-dichlorophenyl)methanone

[3-[(2-chlorophenyl)methoxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4-dichlorophenyl)methanone (PubChem CID 123701886) has the molecular formula C24H20Cl3NO2 and a molecular weight of 460.79 g/mol. Its IUPAC name is [3-[(2-chlorophenyl)methoxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4-dichlorophenyl)methanone.

Molecular Properties

Compound Name[3-[(2-chlorophenyl)methoxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4-dichlorophenyl)methanone
PubChem CID123701886
Molecular FormulaC24H20Cl3NO2
Molecular Weight460.79 g/mol
Exact Mass459.06
IUPAC Name[3-[(2-chlorophenyl)methoxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4-dichlorophenyl)methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1Cc2ccccc2CC1COCc1ccccc1Cl
InChIInChI=1S/C24H20Cl3NO2/c25-21-8-4-3-7-19(21)14-30-15-20-11-16-5-1-2-6-18(16)13-28(20)24(29)17-9-10-22(26)23(27)12-17/h1-10,12,20H,11,13-15H2
InChIKeySMUQFIHGCGQOSC-UHFFFAOYSA-N
XLogP6.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.79
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-chlorophenyl)methoxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4-dichlorophenyl)methanone?
The IUPAC name of [3-[(2-chlorophenyl)methoxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4-dichlorophenyl)methanone (CID 123701886) is [3-[(2-chlorophenyl)methoxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4-dichlorophenyl)methanone.
What is the SMILES notation for [3-[(2-chlorophenyl)methoxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4-dichlorophenyl)methanone?
The canonical SMILES for [3-[(2-chlorophenyl)methoxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4-dichlorophenyl)methanone is O=C(c1ccc(Cl)c(Cl)c1)N1Cc2ccccc2CC1COCc1ccccc1Cl.
What is the InChIKey of [3-[(2-chlorophenyl)methoxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4-dichlorophenyl)methanone?
The InChIKey is SMUQFIHGCGQOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl3NO2/c25-21-8-4-3-7-19(21)14-30-15-20-11-16-5-1-2-6-18(16)13-28(20)24(29)17-9-10-22(26)23(27)12-17/h1-10,12,20H,11,13-15H2.
What are the key properties of [3-[(2-chlorophenyl)methoxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4-dichlorophenyl)methanone?
[3-[(2-chlorophenyl)methoxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4-dichlorophenyl)methanone has a molecular weight of 460.79 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-chlorophenyl)methoxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4-dichlorophenyl)methanone is sourced from PubChem (CID 123701886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).