8-chloro-7-methoxy-2-(3-methoxypropyl)-1H-quinolin-4-one;4,8-dichloro-7-methoxy-2-(3-methoxypropyl)quinoline;methane;2-methoxyethanamine;2,4,8-trichloro-7-methoxyquinoline

C42H50Cl6N4O7 — CID 160832617

IUPAC8-chloro-7-methoxy-2-(3-methoxypropyl)-1H-quinolin-4-one;4,8-dichloro-7-methoxy-2-(3-methoxypropyl)quinoline;methane;2-methoxyethanamine;2,4,8-trichloro-7-methoxyquinoline
SMILESC.COCCCc1cc(=O)c2ccc(OC)c(Cl)c2[nH]1.COCCCc1cc(Cl)c2ccc(OC)c(Cl)c2n1.COCCN.COc1ccc2c(Cl)cc(Cl)nc2c1Cl
InChIInChI=1S/C14H15Cl2NO2.C14H16ClNO3.C10H6Cl3NO.C3H9NO.CH4/c1-18-7-3-4-9-8-11(15)10-5-6-12(19-2)13(16)14(10)17-9;1-18-7-3-4-9-8-11(17)10-5-6-12(19-2)13(15)14(10)16-9;1-15-7-3-2-5-6(11)4-8(12)14-10(5)9(7)13;1-5-3-2-4;/h5-6,8H,3-4,7H2,1-2H3;5-6,8H,3-4,7H2,1-2H3,(H,16,17);2-4H,1H3;2-4H2,1H3;1H4
InChIKeySGZOLGPHVKALHF-UHFFFAOYSA-N
MW935.60 g/mol
LogP11.33
Rot. Bonds13

About 8-chloro-7-methoxy-2-(3-methoxypropyl)-1H-quinolin-4-one;4,8-dichloro-7-methoxy-2-(3-methoxypropyl)quinoline;methane;2-methoxyethanamine;2,4,8-trichloro-7-methoxyquinoline

8-chloro-7-methoxy-2-(3-methoxypropyl)-1H-quinolin-4-one;4,8-dichloro-7-methoxy-2-(3-methoxypropyl)quinoline;methane;2-methoxyethanamine;2,4,8-trichloro-7-methoxyquinoline (PubChem CID 160832617) has the molecular formula C42H50Cl6N4O7 and a molecular weight of 935.60 g/mol. Its IUPAC name is 8-chloro-7-methoxy-2-(3-methoxypropyl)-1H-quinolin-4-one;4,8-dichloro-7-methoxy-2-(3-methoxypropyl)quinoline;methane;2-methoxyethanamine;2,4,8-trichloro-7-methoxyquinoline.

Molecular Properties

Compound Name8-chloro-7-methoxy-2-(3-methoxypropyl)-1H-quinolin-4-one;4,8-dichloro-7-methoxy-2-(3-methoxypropyl)quinoline;methane;2-methoxyethanamine;2,4,8-trichloro-7-methoxyquinoline
PubChem CID160832617
Molecular FormulaC42H50Cl6N4O7
Molecular Weight935.60 g/mol
Exact Mass932.18
IUPAC Name8-chloro-7-methoxy-2-(3-methoxypropyl)-1H-quinolin-4-one;4,8-dichloro-7-methoxy-2-(3-methoxypropyl)quinoline;methane;2-methoxyethanamine;2,4,8-trichloro-7-methoxyquinoline
SMILESC.COCCCc1cc(=O)c2ccc(OC)c(Cl)c2[nH]1.COCCCc1cc(Cl)c2ccc(OC)c(Cl)c2n1.COCCN.COc1ccc2c(Cl)cc(Cl)nc2c1Cl
InChIInChI=1S/C14H15Cl2NO2.C14H16ClNO3.C10H6Cl3NO.C3H9NO.CH4/c1-18-7-3-4-9-8-11(15)10-5-6-12(19-2)13(16)14(10)17-9;1-18-7-3-4-9-8-11(17)10-5-6-12(19-2)13(15)14(10)16-9;1-15-7-3-2-5-6(11)4-8(12)14-10(5)9(7)13;1-5-3-2-4;/h5-6,8H,3-4,7H2,1-2H3;5-6,8H,3-4,7H2,1-2H3,(H,16,17);2-4H,1H3;2-4H2,1H3;1H4
InChIKeySGZOLGPHVKALHF-UHFFFAOYSA-N
XLogP11.33
TPSA140.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.60
LogP ≤ 511.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-methoxy-2-(3-methoxypropyl)-1H-quinolin-4-one;4,8-dichloro-7-methoxy-2-(3-methoxypropyl)quinoline;methane;2-methoxyethanamine;2,4,8-trichloro-7-methoxyquinoline?
The IUPAC name of 8-chloro-7-methoxy-2-(3-methoxypropyl)-1H-quinolin-4-one;4,8-dichloro-7-methoxy-2-(3-methoxypropyl)quinoline;methane;2-methoxyethanamine;2,4,8-trichloro-7-methoxyquinoline (CID 160832617) is 8-chloro-7-methoxy-2-(3-methoxypropyl)-1H-quinolin-4-one;4,8-dichloro-7-methoxy-2-(3-methoxypropyl)quinoline;methane;2-methoxyethanamine;2,4,8-trichloro-7-methoxyquinoline.
What is the SMILES notation for 8-chloro-7-methoxy-2-(3-methoxypropyl)-1H-quinolin-4-one;4,8-dichloro-7-methoxy-2-(3-methoxypropyl)quinoline;methane;2-methoxyethanamine;2,4,8-trichloro-7-methoxyquinoline?
The canonical SMILES for 8-chloro-7-methoxy-2-(3-methoxypropyl)-1H-quinolin-4-one;4,8-dichloro-7-methoxy-2-(3-methoxypropyl)quinoline;methane;2-methoxyethanamine;2,4,8-trichloro-7-methoxyquinoline is C.COCCCc1cc(=O)c2ccc(OC)c(Cl)c2[nH]1.COCCCc1cc(Cl)c2ccc(OC)c(Cl)c2n1.COCCN.COc1ccc2c(Cl)cc(Cl)nc2c1Cl.
What is the InChIKey of 8-chloro-7-methoxy-2-(3-methoxypropyl)-1H-quinolin-4-one;4,8-dichloro-7-methoxy-2-(3-methoxypropyl)quinoline;methane;2-methoxyethanamine;2,4,8-trichloro-7-methoxyquinoline?
The InChIKey is SGZOLGPHVKALHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO2.C14H16ClNO3.C10H6Cl3NO.C3H9NO.CH4/c1-18-7-3-4-9-8-11(15)10-5-6-12(19-2)13(16)14(10)17-9;1-18-7-3-4-9-8-11(17)10-5-6-12(19-2)13(15)14(10)16-9;1-15-7-3-2-5-6(11)4-8(12)14-10(5)9(7)13;1-5-3-2-4;/h5-6,8H,3-4,7H2,1-2H3;5-6,8H,3-4,7H2,1-2H3,(H,16,17);2-4H,1H3;2-4H2,1H3;1H4.
What are the key properties of 8-chloro-7-methoxy-2-(3-methoxypropyl)-1H-quinolin-4-one;4,8-dichloro-7-methoxy-2-(3-methoxypropyl)quinoline;methane;2-methoxyethanamine;2,4,8-trichloro-7-methoxyquinoline?
8-chloro-7-methoxy-2-(3-methoxypropyl)-1H-quinolin-4-one;4,8-dichloro-7-methoxy-2-(3-methoxypropyl)quinoline;methane;2-methoxyethanamine;2,4,8-trichloro-7-methoxyquinoline has a molecular weight of 935.60 g/mol, XLogP of 11.33, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-methoxy-2-(3-methoxypropyl)-1H-quinolin-4-one;4,8-dichloro-7-methoxy-2-(3-methoxypropyl)quinoline;methane;2-methoxyethanamine;2,4,8-trichloro-7-methoxyquinoline is sourced from PubChem (CID 160832617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).