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

C58H70Cl4N3O9P — CID 159461373

IUPAC1-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
SMILESC.C.C.C.CCN(CC)C(=O)c1ccc(OC)cc1C.COc1ccc(C(=O)O)c(C)c1.COc1ccc2c(=O)[nH]c(-c3ccccc3)cc2c1.COc1ccc2c(Cl)nc(-c3ccccc3)cc2c1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C16H12ClNO.C16H13NO2.C13H19NO2.C9H10O3.4CH4.Cl3OP/c1-19-13-7-8-14-12(9-13)10-15(18-16(14)17)11-5-3-2-4-6-11;1-19-13-7-8-14-12(9-13)10-15(17-16(14)18)11-5-3-2-4-6-11;1-5-14(6-2)13(15)12-8-7-11(16-4)9-10(12)3;1-6-5-7(12-2)3-4-8(6)9(10)11;;;;;1-5(2,3)4/h2-10H,1H3;2-10H,1H3,(H,17,18);7-9H,5-6H2,1-4H3;3-5H,1-2H3,(H,10,11);4*1H4;
InChIKeyLUQCURQOMUXMJR-UHFFFAOYSA-N
MW1126.00 g/mol
LogP17.31
Rot. Bonds10

About 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

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 (PubChem CID 159461373) has the molecular formula C58H70Cl4N3O9P and a molecular weight of 1126.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID159461373
Molecular FormulaC58H70Cl4N3O9P
Molecular Weight1126.00 g/mol
Exact Mass1123.36
IUPAC Name1-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
SMILESC.C.C.C.CCN(CC)C(=O)c1ccc(OC)cc1C.COc1ccc(C(=O)O)c(C)c1.COc1ccc2c(=O)[nH]c(-c3ccccc3)cc2c1.COc1ccc2c(Cl)nc(-c3ccccc3)cc2c1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C16H12ClNO.C16H13NO2.C13H19NO2.C9H10O3.4CH4.Cl3OP/c1-19-13-7-8-14-12(9-13)10-15(18-16(14)17)11-5-3-2-4-6-11;1-19-13-7-8-14-12(9-13)10-15(17-16(14)18)11-5-3-2-4-6-11;1-5-14(6-2)13(15)12-8-7-11(16-4)9-10(12)3;1-6-5-7(12-2)3-4-8(6)9(10)11;;;;;1-5(2,3)4/h2-10H,1H3;2-10H,1H3,(H,17,18);7-9H,5-6H2,1-4H3;3-5H,1-2H3,(H,10,11);4*1H4;
InChIKeyLUQCURQOMUXMJR-UHFFFAOYSA-N
XLogP17.31
TPSA157.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001126.00
LogP ≤ 517.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 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
1-chloro-6-methoxy-3-(trifluoromethyl)isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;6-methoxy-3-(trifluoromethyl)-2H-isoquinolin-1-one
CID 160810662
2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(2-phenylacetyl)amino]propyl]-5-methoxybenzoic acid
CID 142768536
1-chloro-3,6-dimethoxyisoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid;2-(2-cyano-5-methoxyphenyl)acetyl chloride;methane;4-methoxy-2-methylbenzonitrile
CID 157104501
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
4-chloro-6-methoxy-2H-isoquinolin-1-one;bis(1,4-dichloro-6-methoxyisoquinoline);6-methoxy-2H-isoquinolin-1-one;(E)-3-(3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxyphenyl)prop-2-enoyl azide
CID 157407466
cesium;1-chloro-7-fluoro-6-methoxyisoquinoline;1,7-difluoro-6-methoxyisoquinoline;4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-2H-isoquinolin-1-one;bis((E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoic acid);phosphoryl trichloride;fluoride
CID 157491384
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
3-(2-chlorophenyl)-3-[(6-methoxyquinoline-2-carbonyl)amino]propanoic acid;(3S)-3-[(4-methoxy-3-phenylbenzoyl)amino]-3-(2-methylphenyl)propanoic acid
CID 158667948
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C.C.CCN(CC)C(=O)c1ccc(OC)cc1C.COc1ccc(C(=O)O)c(C)c1.COc1ccc2c(=O)[nH]c(-c3ccccc3)cc2c1.COc1ccc2c(Cl)nc(-c3ccccc3)cc2c1.O=P(Cl)(Cl)Cl.
What is the InChIKey of 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?
The InChIKey is LUQCURQOMUXMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO.C16H13NO2.C13H19NO2.C9H10O3.4CH4.Cl3OP/c1-19-13-7-8-14-12(9-13)10-15(18-16(14)17)11-5-3-2-4-6-11;1-19-13-7-8-14-12(9-13)10-15(17-16(14)18)11-5-3-2-4-6-11;1-5-14(6-2)13(15)12-8-7-11(16-4)9-10(12)3;1-6-5-7(12-2)3-4-8(6)9(10)11;;;;;1-5(2,3)4/h2-10H,1H3;2-10H,1H3,(H,17,18);7-9H,5-6H2,1-4H3;3-5H,1-2H3,(H,10,11);4*1H4;.
What are the key properties of 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?
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 has a molecular weight of 1126.00 g/mol, XLogP of 17.31, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159461373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).