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

C60H50Cl5N7O11 — CID 157407466

About 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

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 (PubChem CID 157407466) has the molecular formula C60H50Cl5N7O11 and a molecular weight of 1222.36 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157407466
• Molecular Formula: C60H50Cl5N7O11
• Molecular Weight: 1222.36 g/mol
• Exact Mass: 1219.20
• IUPAC Name: 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
• SMILES: COc1ccc2c(=O)[nH]cc(Cl)c2c1.COc1ccc2c(=O)[nH]ccc2c1.COc1ccc2c(Cl)ncc(Cl)c2c1.COc1ccc2c(Cl)ncc(Cl)c2c1.COc1cccc(/C=C/C(=O)N=[N+]=[N-])c1.COc1cccc(/C=C/C(=O)O)c1
• InChI: InChI=1S/2C10H7Cl2NO.C10H8ClNO2.C10H9N3O2.C10H9NO2.C10H10O3/c2*1-14-6-2-3-7-8(4-6)9(11)5-13-10(7)12;1-14-6-2-3-7-8(4-6)9(11)5-12-10(7)13;1-15-9-4-2-3-8(7-9)5-6-10(14)12-13-11;1-13-8-2-3-9-7(6-8)4-5-11-10(9)12;1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2*2-5H,1H3;2-5H,1H3,(H,12,13);2-7H,1H3;2-6H,1H3,(H,11,12);2-7H,1H3,(H,11,12)/b;;;6-5+;;6-5+
• InChIKey: BNWUTUZFHBIANS-BDVWNQBDSA-N
• XLogP: 15.17
• TPSA: 250.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1222.36
LogP ≤ 5	15.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc2c(=O)[nH]cc(Cl)c2c1.COc1ccc2c(=O)[nH]ccc2c1.COc1ccc2c(Cl)ncc(Cl)c2c1.COc1ccc2c(Cl)ncc(Cl)c2c1.COc1cccc(/C=C/C(=O)N=[N+]=[N-])c1.COc1cccc(/C=C/C(=O)O)c1.

What is the InChIKey of 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?

The InChIKey is BNWUTUZFHBIANS-BDVWNQBDSA-N. The full InChI is InChI=1S/2C10H7Cl2NO.C10H8ClNO2.C10H9N3O2.C10H9NO2.C10H10O3/c2*1-14-6-2-3-7-8(4-6)9(11)5-13-10(7)12;1-14-6-2-3-7-8(4-6)9(11)5-12-10(7)13;1-15-9-4-2-3-8(7-9)5-6-10(14)12-13-11;1-13-8-2-3-9-7(6-8)4-5-11-10(9)12;1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2*2-5H,1H3;2-5H,1H3,(H,12,13);2-7H,1H3;2-6H,1H3,(H,11,12);2-7H,1H3,(H,11,12)/b;;;6-5+;;6-5+.

What are the key properties of 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?

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 has a molecular weight of 1222.36 g/mol, XLogP of 15.17, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 157407466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).