6-[1-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-6-nitrocyclohexa-2,4-diene-1-sulfonic acid

C28H30Cl2N2O10S — CID 87798834

About 6-[1-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-6-nitrocyclohexa-2,4-diene-1-sulfonic acid

6-[1-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-6-nitrocyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 87798834) has the molecular formula C28H30Cl2N2O10S and a molecular weight of 657.53 g/mol. Its IUPAC name is 6-[1-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-6-nitrocyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

• Compound Name: 6-[1-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-6-nitrocyclohexa-2,4-diene-1-sulfonic acid
• PubChem CID: 87798834
• Molecular Formula: C28H30Cl2N2O10S
• Molecular Weight: 657.53 g/mol
• Exact Mass: 656.10
• IUPAC Name: 6-[1-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-6-nitrocyclohexa-2,4-diene-1-sulfonic acid
• SMILES: COc1cc(C(=O)N2CCOC(c3ccc(Cl)c(Cl)c3)(C(C)C3([N+](=O)[O-])C=CC=CC3S(=O)(=O)O)C2)cc(OC)c1OC
• InChI: InChI=1S/C28H30Cl2N2O10S/c1-17(27(32(34)35)10-6-5-7-24(27)43(36,37)38)28(19-8-9-20(29)21(30)15-19)16-31(11-12-42-28)26(33)18-13-22(39-2)25(41-4)23(14-18)40-3/h5-10,13-15,17,24H,11-12,16H2,1-4H3,(H,36,37,38)
• InChIKey: IUPFSFAXMPUIQC-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 154.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.53
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[1-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-6-nitrocyclohexa-2,4-diene-1-sulfonic acid?

The IUPAC name of 6-[1-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-6-nitrocyclohexa-2,4-diene-1-sulfonic acid (CID 87798834) is 6-[1-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-6-nitrocyclohexa-2,4-diene-1-sulfonic acid.

What is the SMILES notation for 6-[1-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-6-nitrocyclohexa-2,4-diene-1-sulfonic acid?

The canonical SMILES for 6-[1-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-6-nitrocyclohexa-2,4-diene-1-sulfonic acid is COc1cc(C(=O)N2CCOC(c3ccc(Cl)c(Cl)c3)(C(C)C3([N+](=O)[O-])C=CC=CC3S(=O)(=O)O)C2)cc(OC)c1OC.

What is the InChIKey of 6-[1-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-6-nitrocyclohexa-2,4-diene-1-sulfonic acid?

The InChIKey is IUPFSFAXMPUIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N2O10S/c1-17(27(32(34)35)10-6-5-7-24(27)43(36,37)38)28(19-8-9-20(29)21(30)15-19)16-31(11-12-42-28)26(33)18-13-22(39-2)25(41-4)23(14-18)40-3/h5-10,13-15,17,24H,11-12,16H2,1-4H3,(H,36,37,38).

What are the key properties of 6-[1-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-6-nitrocyclohexa-2,4-diene-1-sulfonic acid?

6-[1-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-6-nitrocyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 657.53 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[2-(3,4-dichlorophenyl)-4-(3,4,5-trimethoxybenzoyl)morpholin-2-yl]ethyl]-6-nitrocyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 87798834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).