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

C54H54Cl4N3O9P — CID 158078326

IUPAC1-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
SMILESCCN(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.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);
InChIKeyFMQHJTQXJLJRGN-UHFFFAOYSA-N
MW1061.82 g/mol
LogP14.77
Rot. Bonds10

About 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

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 (PubChem CID 158078326) has the molecular formula C54H54Cl4N3O9P and a molecular weight of 1061.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID158078326
Molecular FormulaC54H54Cl4N3O9P
Molecular Weight1061.82 g/mol
Exact Mass1059.24
IUPAC Name1-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
SMILESCCN(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.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);
InChIKeyFMQHJTQXJLJRGN-UHFFFAOYSA-N
XLogP14.77
TPSA157.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001061.82
LogP ≤ 514.77
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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;4-methoxy-2-methylbenzoic acid;6-methoxy-3-phenyl-2H-isoquinolin-1-one;phosphoryl trichloride?
The InChIKey is FMQHJTQXJLJRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO.C16H13NO2.C13H19NO2.C9H10O3.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);.
What are the key properties of 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?
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 has a molecular weight of 1061.82 g/mol, XLogP of 14.77, 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;4-methoxy-2-methylbenzoic acid;6-methoxy-3-phenyl-2H-isoquinolin-1-one;phosphoryl trichloride is sourced from PubChem (CID 158078326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).