3-[[3-[4-(4-chlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxy-2-(methoxyamino)-N-methyl-N-phenylprop-2-enamide

C28H29ClN4O5 — CID 57173841

IUPAC3-[[3-[4-(4-chlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxy-2-(methoxyamino)-N-methyl-N-phenylprop-2-enamide
SMILESC=C(NOC=C(NOC)C(=O)N(C)c1ccccc1)C(=NOCC)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H29ClN4O5/c1-5-36-32-27(21-11-15-24(16-12-21)38-25-17-13-22(29)14-18-25)20(2)30-37-19-26(31-35-4)28(34)33(3)23-9-7-6-8-10-23/h6-19,30-31H,2,5H2,1,3-4H3
InChIKeySSUNLAFAZHWZLF-UHFFFAOYSA-N
MW537.02 g/mol
LogP5.56
Rot. Bonds13

About 3-[[3-[4-(4-chlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxy-2-(methoxyamino)-N-methyl-N-phenylprop-2-enamide

3-[[3-[4-(4-chlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxy-2-(methoxyamino)-N-methyl-N-phenylprop-2-enamide (PubChem CID 57173841) has the molecular formula C28H29ClN4O5 and a molecular weight of 537.02 g/mol. Its IUPAC name is 3-[[3-[4-(4-chlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxy-2-(methoxyamino)-N-methyl-N-phenylprop-2-enamide.

Molecular Properties

Compound Name3-[[3-[4-(4-chlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxy-2-(methoxyamino)-N-methyl-N-phenylprop-2-enamide
PubChem CID57173841
Molecular FormulaC28H29ClN4O5
Molecular Weight537.02 g/mol
Exact Mass536.18
IUPAC Name3-[[3-[4-(4-chlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxy-2-(methoxyamino)-N-methyl-N-phenylprop-2-enamide
SMILESC=C(NOC=C(NOC)C(=O)N(C)c1ccccc1)C(=NOCC)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H29ClN4O5/c1-5-36-32-27(21-11-15-24(16-12-21)38-25-17-13-22(29)14-18-25)20(2)30-37-19-26(31-35-4)28(34)33(3)23-9-7-6-8-10-23/h6-19,30-31H,2,5H2,1,3-4H3
InChIKeySSUNLAFAZHWZLF-UHFFFAOYSA-N
XLogP5.56
TPSA93.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.02
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

Analyze 3-[[3-[4-(4-chlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxy-2-(methoxyamino)-N-methyl-N-phenylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[2-[[[3-[4-(4-chlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 57092395
1-[4-(4-chlorophenoxy)phenyl]-1-N-ethoxy-2-N-methoxypropane-1,2-diimine
CID 20684350
methyl 2-[2-[[[3-[4-(3,4-dichlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 57273912
2-(4-chlorophenyl)-N-methyl-2-oxo-N-phenylacetamide
CID 13109495
1-[4-(4-chlorophenoxy)phenyl]-1-N-ethoxy-2-N-propoxypropane-1,2-diimine
CID 20684351
(2Z)-2-ethoxyimino-2-phenylacetamide
CID 6063894
N-(4-chlorophenyl)-N-methyl-3-oxo-3-phenylpropanamide
CID 4255555
methyl 3-[4-(4-chlorophenoxy)phenyl]-3-oxopropanoate
CID 166949308
N-[2-[[[3-ethoxyimino-3-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]prop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 57063504
1-[(Z)-1-(4-chlorophenyl)prop-1-enyl]-1,3-dimethyl-3-phenylurea
CID 102415940
2-ethoxyimino-2-(2-phenoxyphenyl)acetamide
CID 73413307
3-[1-(4-chlorophenoxy)ethyl]-1-methyl-1-phenylurea
CID 108879857

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-(4-chlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxy-2-(methoxyamino)-N-methyl-N-phenylprop-2-enamide?
The IUPAC name of 3-[[3-[4-(4-chlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxy-2-(methoxyamino)-N-methyl-N-phenylprop-2-enamide (CID 57173841) is 3-[[3-[4-(4-chlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxy-2-(methoxyamino)-N-methyl-N-phenylprop-2-enamide.
What is the SMILES notation for 3-[[3-[4-(4-chlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxy-2-(methoxyamino)-N-methyl-N-phenylprop-2-enamide?
The canonical SMILES for 3-[[3-[4-(4-chlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxy-2-(methoxyamino)-N-methyl-N-phenylprop-2-enamide is C=C(NOC=C(NOC)C(=O)N(C)c1ccccc1)C(=NOCC)c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[[3-[4-(4-chlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxy-2-(methoxyamino)-N-methyl-N-phenylprop-2-enamide?
The InChIKey is SSUNLAFAZHWZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O5/c1-5-36-32-27(21-11-15-24(16-12-21)38-25-17-13-22(29)14-18-25)20(2)30-37-19-26(31-35-4)28(34)33(3)23-9-7-6-8-10-23/h6-19,30-31H,2,5H2,1,3-4H3.
What are the key properties of 3-[[3-[4-(4-chlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxy-2-(methoxyamino)-N-methyl-N-phenylprop-2-enamide?
3-[[3-[4-(4-chlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxy-2-(methoxyamino)-N-methyl-N-phenylprop-2-enamide has a molecular weight of 537.02 g/mol, XLogP of 5.56, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[4-(4-chlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxy-2-(methoxyamino)-N-methyl-N-phenylprop-2-enamide is sourced from PubChem (CID 57173841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).