methyl 2-[2-[[[3-[4-(3,4-dichlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate

C29H28Cl2N2O6 — CID 57273912

About methyl 2-[2-[[[3-[4-(3,4-dichlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate

methyl 2-[2-[[[3-[4-(3,4-dichlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 57273912) has the molecular formula C29H28Cl2N2O6 and a molecular weight of 571.46 g/mol. Its IUPAC name is methyl 2-[2-[[[3-[4-(3,4-dichlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

• Compound Name: methyl 2-[2-[[[3-[4-(3,4-dichlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
• PubChem CID: 57273912
• Molecular Formula: C29H28Cl2N2O6
• Molecular Weight: 571.46 g/mol
• Exact Mass: 570.13
• IUPAC Name: methyl 2-[2-[[[3-[4-(3,4-dichlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
• SMILES: C=C(NOCc1ccccc1C(=COC)C(=O)OC)C(=NOCC)c1ccc(Oc2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C29H28Cl2N2O6/c1-5-37-33-28(20-10-12-22(13-11-20)39-23-14-15-26(30)27(31)16-23)19(2)32-38-17-21-8-6-7-9-24(21)25(18-35-3)29(34)36-4/h6-16,18,32H,2,5,17H2,1,3-4H3
• InChIKey: COORYIYNJCWLGI-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 87.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.46
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[[3-[4-(3,4-dichlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?

The IUPAC name of methyl 2-[2-[[[3-[4-(3,4-dichlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate (CID 57273912) is methyl 2-[2-[[[3-[4-(3,4-dichlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate.

What is the SMILES notation for methyl 2-[2-[[[3-[4-(3,4-dichlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?

The canonical SMILES for methyl 2-[2-[[[3-[4-(3,4-dichlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate is C=C(NOCc1ccccc1C(=COC)C(=O)OC)C(=NOCC)c1ccc(Oc2ccc(Cl)c(Cl)c2)cc1.

What is the InChIKey of methyl 2-[2-[[[3-[4-(3,4-dichlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?

The InChIKey is COORYIYNJCWLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2N2O6/c1-5-37-33-28(20-10-12-22(13-11-20)39-23-14-15-26(30)27(31)16-23)19(2)32-38-17-21-8-6-7-9-24(21)25(18-35-3)29(34)36-4/h6-16,18,32H,2,5,17H2,1,3-4H3.

What are the key properties of methyl 2-[2-[[[3-[4-(3,4-dichlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?

methyl 2-[2-[[[3-[4-(3,4-dichlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 571.46 g/mol, XLogP of 6.92, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[[[3-[4-(3,4-dichlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 57273912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).