1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;1-isocyano-4-propan-2-yloxybenzene;4-methoxy-2-methylbenzoic acid;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one;phosphoryl trichloride;thionyl dichloride

C70H77Cl6N4O13PS — CID 162261101

IUPAC1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;1-isocyano-4-propan-2-yloxybenzene;4-methoxy-2-methylbenzoic acid;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one;phosphoryl trichloride;thionyl dichloride
SMILESCCN(CC)C(=O)c1ccc(OC)cc1C.COc1ccc(C(=O)O)c(C)c1.COc1ccc2c(=O)[nH]c(-c3ccc(OC(C)C)cc3)cc2c1.COc1ccc2c(Cl)nc(-c3ccc(OC(C)C)cc3)cc2c1.O=P(Cl)(Cl)Cl.O=S(Cl)Cl.[C-]#[N+]c1ccc(OC(C)C)cc1
InChIInChI=1S/C19H18ClNO2.C19H19NO3.C13H19NO2.C10H11NO.C9H10O3.Cl3OP.Cl2OS/c1-12(2)23-15-6-4-13(5-7-15)18-11-14-10-16(22-3)8-9-17(14)19(20)21-18;1-12(2)23-15-6-4-13(5-7-15)18-11-14-10-16(22-3)8-9-17(14)19(21)20-18;1-5-14(6-2)13(15)12-8-7-11(16-4)9-10(12)3;1-8(2)12-10-6-4-9(11-3)5-7-10;1-6-5-7(12-2)3-4-8(6)9(10)11;1-5(2,3)4;1-4(2)3/h4-12H,1-3H3;4-12H,1-3H3,(H,20,21);7-9H,5-6H2,1-4H3;4-8H,1-2H3;3-5H,1-2H3,(H,10,11);;
InChIKeyZZGMEDUPNUYGDB-UHFFFAOYSA-N
MW1458.16 g/mol
LogP20.41
Rot. Bonds16

About 1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;1-isocyano-4-propan-2-yloxybenzene;4-methoxy-2-methylbenzoic acid;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one;phosphoryl trichloride;thionyl dichloride

1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;1-isocyano-4-propan-2-yloxybenzene;4-methoxy-2-methylbenzoic acid;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one;phosphoryl trichloride;thionyl dichloride (PubChem CID 162261101) has the molecular formula C70H77Cl6N4O13PS and a molecular weight of 1458.16 g/mol. Its IUPAC name is 1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;1-isocyano-4-propan-2-yloxybenzene;4-methoxy-2-methylbenzoic acid;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one;phosphoryl trichloride;thionyl dichloride.

Molecular Properties

Compound Name1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;1-isocyano-4-propan-2-yloxybenzene;4-methoxy-2-methylbenzoic acid;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one;phosphoryl trichloride;thionyl dichloride
PubChem CID162261101
Molecular FormulaC70H77Cl6N4O13PS
Molecular Weight1458.16 g/mol
Exact Mass1454.31
IUPAC Name1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;1-isocyano-4-propan-2-yloxybenzene;4-methoxy-2-methylbenzoic acid;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one;phosphoryl trichloride;thionyl dichloride
SMILESCCN(CC)C(=O)c1ccc(OC)cc1C.COc1ccc(C(=O)O)c(C)c1.COc1ccc2c(=O)[nH]c(-c3ccc(OC(C)C)cc3)cc2c1.COc1ccc2c(Cl)nc(-c3ccc(OC(C)C)cc3)cc2c1.O=P(Cl)(Cl)Cl.O=S(Cl)Cl.[C-]#[N+]c1ccc(OC(C)C)cc1
InChIInChI=1S/C19H18ClNO2.C19H19NO3.C13H19NO2.C10H11NO.C9H10O3.Cl3OP.Cl2OS/c1-12(2)23-15-6-4-13(5-7-15)18-11-14-10-16(22-3)8-9-17(14)19(20)21-18;1-12(2)23-15-6-4-13(5-7-15)18-11-14-10-16(22-3)8-9-17(14)19(21)20-18;1-5-14(6-2)13(15)12-8-7-11(16-4)9-10(12)3;1-8(2)12-10-6-4-9(11-3)5-7-10;1-6-5-7(12-2)3-4-8(6)9(10)11;1-5(2,3)4;1-4(2)3/h4-12H,1-3H3;4-12H,1-3H3,(H,20,21);7-9H,5-6H2,1-4H3;4-8H,1-2H3;3-5H,1-2H3,(H,10,11);;
InChIKeyZZGMEDUPNUYGDB-UHFFFAOYSA-N
XLogP20.41
TPSA206.47 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001458.16
LogP ≤ 520.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;1-isocyano-4-propan-2-yloxybenzene;4-methoxy-2-methylbenzoic acid;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one;phosphoryl trichloride;thionyl dichloride with MolForge

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Related Compounds

1-chloro-6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;4-methoxy-2-methylbenzoic acid;6-methoxy-3-[4-(trifluoromethoxy)phenyl]-2H-isoquinolin-1-one;phosphoryl trichloride
CID 159031504
2-[[2-[4-[6-[4-[(2-Chloro-6-methylpyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid
CID 20601970
2-[[4-[6-[4-[(2,6-Dichloropyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid
CID 20602576
2-[[4-[6-[4-[(2-Chloro-6-methylpyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid
CID 20602580
1-tert-butyl-4-isocyanobenzene;3-(4-tert-butylphenyl)-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline);N,N-diethyl-4-methoxy-2-methylbenzamide;4-methoxy-2-methylbenzoic acid;phosphoryl trichloride;thionyl dichloride
CID 157167858
1-chloro-3-(4-fluorophenyl)-6-methoxyisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;4-fluorobenzonitrile;3-(4-fluorophenyl)-6-methoxy-2H-isoquinolin-1-one
CID 157389018
1-chloro-6-methoxy-3-phenylisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;4-methoxy-2-methylbenzoic acid;6-methoxy-3-phenyl-2H-isoquinolin-1-one;phosphoryl trichloride
CID 158078326
3-(4-tert-butylphenyl)-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline);N,N-diethyl-4-methoxy-2-methylbenzamide;1-isocyano-4-(2-methylpropyl)benzene;4-methoxy-2-methylbenzoic acid;phosphoryl trichloride;thionyl dichloride
CID 158117612
1-chloro-3-(3-fluoro-4-methoxyphenyl)-6-methoxyisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;3-fluoro-4-methoxybenzonitrile;3-(3-fluoro-4-methoxyphenyl)-6-methoxy-2H-isoquinolin-1-one
CID 158671516
1-tert-butyl-4-isocyanobenzene;3-(4-tert-butylphenyl)-1-chloro-6-methoxyisoquinoline;3-(4-tert-butylphenyl)-6-methoxy-2H-isoquinolin-1-one;N,N-diethyl-4-methoxy-2-methylbenzamide;4-methoxy-2-methylbenzoic acid;phosphoryl trichloride;thionyl dichloride
CID 159133884
1-chloro-6-methoxy-3-phenylisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;methane;4-methoxy-2-methylbenzoic acid;6-methoxy-3-phenyl-2H-isoquinolin-1-one;phosphoryl trichloride
CID 159461373
1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one
CID 159841793

Frequently Asked Questions

What is the IUPAC name of 1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;1-isocyano-4-propan-2-yloxybenzene;4-methoxy-2-methylbenzoic acid;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one;phosphoryl trichloride;thionyl dichloride?
The IUPAC name of 1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;1-isocyano-4-propan-2-yloxybenzene;4-methoxy-2-methylbenzoic acid;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one;phosphoryl trichloride;thionyl dichloride (CID 162261101) is 1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;1-isocyano-4-propan-2-yloxybenzene;4-methoxy-2-methylbenzoic acid;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one;phosphoryl trichloride;thionyl dichloride.
What is the SMILES notation for 1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;1-isocyano-4-propan-2-yloxybenzene;4-methoxy-2-methylbenzoic acid;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one;phosphoryl trichloride;thionyl dichloride?
The canonical SMILES for 1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;1-isocyano-4-propan-2-yloxybenzene;4-methoxy-2-methylbenzoic acid;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one;phosphoryl trichloride;thionyl dichloride is CCN(CC)C(=O)c1ccc(OC)cc1C.COc1ccc(C(=O)O)c(C)c1.COc1ccc2c(=O)[nH]c(-c3ccc(OC(C)C)cc3)cc2c1.COc1ccc2c(Cl)nc(-c3ccc(OC(C)C)cc3)cc2c1.O=P(Cl)(Cl)Cl.O=S(Cl)Cl.[C-]#[N+]c1ccc(OC(C)C)cc1.
What is the InChIKey of 1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;1-isocyano-4-propan-2-yloxybenzene;4-methoxy-2-methylbenzoic acid;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one;phosphoryl trichloride;thionyl dichloride?
The InChIKey is ZZGMEDUPNUYGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO2.C19H19NO3.C13H19NO2.C10H11NO.C9H10O3.Cl3OP.Cl2OS/c1-12(2)23-15-6-4-13(5-7-15)18-11-14-10-16(22-3)8-9-17(14)19(20)21-18;1-12(2)23-15-6-4-13(5-7-15)18-11-14-10-16(22-3)8-9-17(14)19(21)20-18;1-5-14(6-2)13(15)12-8-7-11(16-4)9-10(12)3;1-8(2)12-10-6-4-9(11-3)5-7-10;1-6-5-7(12-2)3-4-8(6)9(10)11;1-5(2,3)4;1-4(2)3/h4-12H,1-3H3;4-12H,1-3H3,(H,20,21);7-9H,5-6H2,1-4H3;4-8H,1-2H3;3-5H,1-2H3,(H,10,11);;.
What are the key properties of 1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;1-isocyano-4-propan-2-yloxybenzene;4-methoxy-2-methylbenzoic acid;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one;phosphoryl trichloride;thionyl dichloride?
1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;1-isocyano-4-propan-2-yloxybenzene;4-methoxy-2-methylbenzoic acid;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one;phosphoryl trichloride;thionyl dichloride has a molecular weight of 1458.16 g/mol, XLogP of 20.41, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;1-isocyano-4-propan-2-yloxybenzene;4-methoxy-2-methylbenzoic acid;6-methoxy-3-(4-propan-2-yloxyphenyl)-2H-isoquinolin-1-one;phosphoryl trichloride;thionyl dichloride is sourced from PubChem (CID 162261101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).