[3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenyl] (2Z,4Z)-2-hydroxyhexa-2,4-dienoate

C33H34N2O7 — CID 143893625

About [3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenyl] (2Z,4Z)-2-hydroxyhexa-2,4-dienoate

[3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenyl] (2Z,4Z)-2-hydroxyhexa-2,4-dienoate (PubChem CID 143893625) has the molecular formula C33H34N2O7 and a molecular weight of 570.64 g/mol. Its IUPAC name is [3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenyl] (2Z,4Z)-2-hydroxyhexa-2,4-dienoate.

Molecular Properties

• Compound Name: [3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenyl] (2Z,4Z)-2-hydroxyhexa-2,4-dienoate
• PubChem CID: 143893625
• Molecular Formula: C33H34N2O7
• Molecular Weight: 570.64 g/mol
• Exact Mass: 570.24
• IUPAC Name: [3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenyl] (2Z,4Z)-2-hydroxyhexa-2,4-dienoate
• SMILES: C/C=C\C=C(/O)C(=O)Oc1ccc(-c2ccc3c(c2COc2cc([N+](=O)[O-])ccc2C)C(C)=CC(C)(C)N3)c(OC)c1
• InChI: InChI=1S/C33H34N2O7/c1-7-8-9-28(36)32(37)42-23-12-13-25(30(17-23)40-6)24-14-15-27-31(21(3)18-33(4,5)34-27)26(24)19-41-29-16-22(35(38)39)11-10-20(29)2/h7-18,34,36H,19H2,1-6H3/b8-7-,28-9-
• InChIKey: VHWALONYGXBTOX-BNIDWNKFSA-N
• XLogP: 7.69
• TPSA: 120.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.64
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenyl] (2Z,4Z)-2-hydroxyhexa-2,4-dienoate?

The IUPAC name of [3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenyl] (2Z,4Z)-2-hydroxyhexa-2,4-dienoate (CID 143893625) is [3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenyl] (2Z,4Z)-2-hydroxyhexa-2,4-dienoate.

What is the SMILES notation for [3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenyl] (2Z,4Z)-2-hydroxyhexa-2,4-dienoate?

The canonical SMILES for [3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenyl] (2Z,4Z)-2-hydroxyhexa-2,4-dienoate is C/C=C\C=C(/O)C(=O)Oc1ccc(-c2ccc3c(c2COc2cc([N+](=O)[O-])ccc2C)C(C)=CC(C)(C)N3)c(OC)c1.

What is the InChIKey of [3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenyl] (2Z,4Z)-2-hydroxyhexa-2,4-dienoate?

The InChIKey is VHWALONYGXBTOX-BNIDWNKFSA-N. The full InChI is InChI=1S/C33H34N2O7/c1-7-8-9-28(36)32(37)42-23-12-13-25(30(17-23)40-6)24-14-15-27-31(21(3)18-33(4,5)34-27)26(24)19-41-29-16-22(35(38)39)11-10-20(29)2/h7-18,34,36H,19H2,1-6H3/b8-7-,28-9-.

What are the key properties of [3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenyl] (2Z,4Z)-2-hydroxyhexa-2,4-dienoate?

[3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenyl] (2Z,4Z)-2-hydroxyhexa-2,4-dienoate has a molecular weight of 570.64 g/mol, XLogP of 7.69, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenyl] (2Z,4Z)-2-hydroxyhexa-2,4-dienoate is sourced from PubChem (CID 143893625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).