(2E)-2-methoxyimino-2-[3-[2-[(2E)-1-methoxy-2-methoxyiminoethoxy]-3-methylphenyl]-2-[[[3-(trifluoromethyl)phenyl]methylideneamino]methoxy]phenyl]acetic acid

C29H28F3N3O7 — CID 175418906

About (2E)-2-methoxyimino-2-[3-[2-[(2E)-1-methoxy-2-methoxyiminoethoxy]-3-methylphenyl]-2-[[[3-(trifluoromethyl)phenyl]methylideneamino]methoxy]phenyl]acetic acid

(2E)-2-methoxyimino-2-[3-[2-[(2E)-1-methoxy-2-methoxyiminoethoxy]-3-methylphenyl]-2-[[[3-(trifluoromethyl)phenyl]methylideneamino]methoxy]phenyl]acetic acid (PubChem CID 175418906) has the molecular formula C29H28F3N3O7 and a molecular weight of 587.55 g/mol. Its IUPAC name is (2E)-2-methoxyimino-2-[3-[2-[(2E)-1-methoxy-2-methoxyiminoethoxy]-3-methylphenyl]-2-[[[3-(trifluoromethyl)phenyl]methylideneamino]methoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: (2E)-2-methoxyimino-2-[3-[2-[(2E)-1-methoxy-2-methoxyiminoethoxy]-3-methylphenyl]-2-[[[3-(trifluoromethyl)phenyl]methylideneamino]methoxy]phenyl]acetic acid
• PubChem CID: 175418906
• Molecular Formula: C29H28F3N3O7
• Molecular Weight: 587.55 g/mol
• Exact Mass: 587.19
• IUPAC Name: (2E)-2-methoxyimino-2-[3-[2-[(2E)-1-methoxy-2-methoxyiminoethoxy]-3-methylphenyl]-2-[[[3-(trifluoromethyl)phenyl]methylideneamino]methoxy]phenyl]acetic acid
• SMILES: CO/N=C/C(OC)Oc1c(C)cccc1-c1cccc(/C(=N\OC)C(=O)O)c1OCN=Cc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C29H28F3N3O7/c1-18-8-5-11-21(26(18)42-24(38-2)16-34-39-3)22-12-7-13-23(25(28(36)37)35-40-4)27(22)41-17-33-15-19-9-6-10-20(14-19)29(30,31)32/h5-16,24H,17H2,1-4H3,(H,36,37)/b33-15?,34-16+,35-25+
• InChIKey: AAIGOFNFDWHSCY-IMXDCZJASA-N
• XLogP: 5.55
• TPSA: 120.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.55
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-methoxyimino-2-[3-[2-[(2E)-1-methoxy-2-methoxyiminoethoxy]-3-methylphenyl]-2-[[[3-(trifluoromethyl)phenyl]methylideneamino]methoxy]phenyl]acetic acid?

The IUPAC name of (2E)-2-methoxyimino-2-[3-[2-[(2E)-1-methoxy-2-methoxyiminoethoxy]-3-methylphenyl]-2-[[[3-(trifluoromethyl)phenyl]methylideneamino]methoxy]phenyl]acetic acid (CID 175418906) is (2E)-2-methoxyimino-2-[3-[2-[(2E)-1-methoxy-2-methoxyiminoethoxy]-3-methylphenyl]-2-[[[3-(trifluoromethyl)phenyl]methylideneamino]methoxy]phenyl]acetic acid.

What is the SMILES notation for (2E)-2-methoxyimino-2-[3-[2-[(2E)-1-methoxy-2-methoxyiminoethoxy]-3-methylphenyl]-2-[[[3-(trifluoromethyl)phenyl]methylideneamino]methoxy]phenyl]acetic acid?

The canonical SMILES for (2E)-2-methoxyimino-2-[3-[2-[(2E)-1-methoxy-2-methoxyiminoethoxy]-3-methylphenyl]-2-[[[3-(trifluoromethyl)phenyl]methylideneamino]methoxy]phenyl]acetic acid is CO/N=C/C(OC)Oc1c(C)cccc1-c1cccc(/C(=N\OC)C(=O)O)c1OCN=Cc1cccc(C(F)(F)F)c1.

What is the InChIKey of (2E)-2-methoxyimino-2-[3-[2-[(2E)-1-methoxy-2-methoxyiminoethoxy]-3-methylphenyl]-2-[[[3-(trifluoromethyl)phenyl]methylideneamino]methoxy]phenyl]acetic acid?

The InChIKey is AAIGOFNFDWHSCY-IMXDCZJASA-N. The full InChI is InChI=1S/C29H28F3N3O7/c1-18-8-5-11-21(26(18)42-24(38-2)16-34-39-3)22-12-7-13-23(25(28(36)37)35-40-4)27(22)41-17-33-15-19-9-6-10-20(14-19)29(30,31)32/h5-16,24H,17H2,1-4H3,(H,36,37)/b33-15?,34-16+,35-25+.

What are the key properties of (2E)-2-methoxyimino-2-[3-[2-[(2E)-1-methoxy-2-methoxyiminoethoxy]-3-methylphenyl]-2-[[[3-(trifluoromethyl)phenyl]methylideneamino]methoxy]phenyl]acetic acid?

(2E)-2-methoxyimino-2-[3-[2-[(2E)-1-methoxy-2-methoxyiminoethoxy]-3-methylphenyl]-2-[[[3-(trifluoromethyl)phenyl]methylideneamino]methoxy]phenyl]acetic acid has a molecular weight of 587.55 g/mol, XLogP of 5.55, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-methoxyimino-2-[3-[2-[(2E)-1-methoxy-2-methoxyiminoethoxy]-3-methylphenyl]-2-[[[3-(trifluoromethyl)phenyl]methylideneamino]methoxy]phenyl]acetic acid is sourced from PubChem (CID 175418906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).