(3Z)-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-3-[(3E)-penta-1,3-dien-3-yl]oxyiminopropanoic acid

C30H30N2O6 — CID 88581465

About (3Z)-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-3-[(3E)-penta-1,3-dien-3-yl]oxyiminopropanoic acid

(3Z)-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-3-[(3E)-penta-1,3-dien-3-yl]oxyiminopropanoic acid (PubChem CID 88581465) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is (3Z)-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-3-[(3E)-penta-1,3-dien-3-yl]oxyiminopropanoic acid.

Molecular Properties

• Compound Name: (3Z)-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-3-[(3E)-penta-1,3-dien-3-yl]oxyiminopropanoic acid
• PubChem CID: 88581465
• Molecular Formula: C30H30N2O6
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.21
• IUPAC Name: (3Z)-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-3-[(3E)-penta-1,3-dien-3-yl]oxyiminopropanoic acid
• SMILES: C=C/C(=C\C)O/N=C(/CC(=O)O)c1ccc(OCc2ccc(OC/C(=N\OC)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C30H30N2O6/c1-4-25(5-2)38-32-28(19-30(33)34)24-13-17-27(18-14-24)36-20-22-11-15-26(16-12-22)37-21-29(31-35-3)23-9-7-6-8-10-23/h4-18H,1,19-21H2,2-3H3,(H,33,34)/b25-5+,31-29+,32-28-
• InChIKey: CSHAAXBTQPWCQX-HSPLXFFMSA-N
• XLogP: 5.98
• TPSA: 98.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-3-[(3E)-penta-1,3-dien-3-yl]oxyiminopropanoic acid?

The IUPAC name of (3Z)-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-3-[(3E)-penta-1,3-dien-3-yl]oxyiminopropanoic acid (CID 88581465) is (3Z)-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-3-[(3E)-penta-1,3-dien-3-yl]oxyiminopropanoic acid.

What is the SMILES notation for (3Z)-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-3-[(3E)-penta-1,3-dien-3-yl]oxyiminopropanoic acid?

The canonical SMILES for (3Z)-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-3-[(3E)-penta-1,3-dien-3-yl]oxyiminopropanoic acid is C=C/C(=C\C)O/N=C(/CC(=O)O)c1ccc(OCc2ccc(OC/C(=N\OC)c3ccccc3)cc2)cc1.

What is the InChIKey of (3Z)-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-3-[(3E)-penta-1,3-dien-3-yl]oxyiminopropanoic acid?

The InChIKey is CSHAAXBTQPWCQX-HSPLXFFMSA-N. The full InChI is InChI=1S/C30H30N2O6/c1-4-25(5-2)38-32-28(19-30(33)34)24-13-17-27(18-14-24)36-20-22-11-15-26(16-12-22)37-21-29(31-35-3)23-9-7-6-8-10-23/h4-18H,1,19-21H2,2-3H3,(H,33,34)/b25-5+,31-29+,32-28-.

What are the key properties of (3Z)-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-3-[(3E)-penta-1,3-dien-3-yl]oxyiminopropanoic acid?

(3Z)-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-3-[(3E)-penta-1,3-dien-3-yl]oxyiminopropanoic acid has a molecular weight of 514.58 g/mol, XLogP of 5.98, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-3-[(3E)-penta-1,3-dien-3-yl]oxyiminopropanoic acid is sourced from PubChem (CID 88581465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).