methyl 2-[2-[1-[[2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]-3-methoxyprop-2-enoate

C33H38N2O6 — CID 142635848

IUPACmethyl 2-[2-[1-[[2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)c1ccccc1C(C)ON=CC(=NOC)c1ccc(OCc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C33H38N2O6/c1-23(28-10-8-9-11-29(28)30(22-37-5)32(36)38-6)41-34-20-31(35-39-7)25-14-18-27(19-15-25)40-21-24-12-16-26(17-13-24)33(2,3)4/h8-20,22-23H,21H2,1-7H3
InChIKeyRTDMGWHXMFTVFD-UHFFFAOYSA-N
MW558.68 g/mol
LogP6.84
Rot. Bonds12

About methyl 2-[2-[1-[[2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]-3-methoxyprop-2-enoate

methyl 2-[2-[1-[[2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 142635848) has the molecular formula C33H38N2O6 and a molecular weight of 558.68 g/mol. Its IUPAC name is methyl 2-[2-[1-[[2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[1-[[2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID142635848
Molecular FormulaC33H38N2O6
Molecular Weight558.68 g/mol
Exact Mass558.27
IUPAC Namemethyl 2-[2-[1-[[2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)c1ccccc1C(C)ON=CC(=NOC)c1ccc(OCc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C33H38N2O6/c1-23(28-10-8-9-11-29(28)30(22-37-5)32(36)38-6)41-34-20-31(35-39-7)25-14-18-27(19-15-25)40-21-24-12-16-26(17-13-24)33(2,3)4/h8-20,22-23H,21H2,1-7H3
InChIKeyRTDMGWHXMFTVFD-UHFFFAOYSA-N
XLogP6.84
TPSA87.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 56.84
H-Bond Donors ≤ 50
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 methyl 2-[2-[1-[[2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]-3-methoxyprop-2-enoate 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-ethoxyimino-2-[2-[1-[[2-prop-2-ynoxyimino-2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]ethylidene]amino]oxyethyl]phenyl]acetate
CID 173309464
N'-[4-[(4-tert-butylphenoxy)methyl]benzoyl]-2-methylsulfonylbenzohydrazide
CID 24624385
methyl (E)-3-methoxy-2-[2-[[3-(phenoxymethyl)phenoxy]methyl]phenyl]prop-2-enoate
CID 14857839
4-[(4-tert-butylphenoxy)methyl]-N-[1-(2-fluorophenyl)ethylideneamino]benzamide
CID 4240116
methyl 4-[[2-[(Z)-[[4-[(4-tert-butylphenoxy)methyl]benzoyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate
CID 6057527
4-[(4-tert-butylphenoxy)methyl]-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 32974694
N-[2-(4-tert-butylphenyl)ethyl]-4-(4-phenylmethoxyphenyl)benzamide
CID 139904878
methyl (Z)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 14857815
methyl (E)-3-methoxy-2-[2-[[4-(oxiran-2-ylmethylamino)phenoxy]methyl]phenyl]prop-2-enoate
CID 59532503
methyl (E)-2-[2-[[4-[(hexylamino)methyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 59532539
methyl 3-[[4-[(4-tert-butylphenoxy)methyl]benzoyl]amino]propanoate
CID 40655214
methyl 2-[2-[[3-hydroxy-5-(2-phenoxyethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 67954519

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[1-[[2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl 2-[2-[1-[[2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]-3-methoxyprop-2-enoate (CID 142635848) is methyl 2-[2-[1-[[2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl 2-[2-[1-[[2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl 2-[2-[1-[[2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]-3-methoxyprop-2-enoate is COC=C(C(=O)OC)c1ccccc1C(C)ON=CC(=NOC)c1ccc(OCc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of methyl 2-[2-[1-[[2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is RTDMGWHXMFTVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O6/c1-23(28-10-8-9-11-29(28)30(22-37-5)32(36)38-6)41-34-20-31(35-39-7)25-14-18-27(19-15-25)40-21-24-12-16-26(17-13-24)33(2,3)4/h8-20,22-23H,21H2,1-7H3.
What are the key properties of methyl 2-[2-[1-[[2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]-3-methoxyprop-2-enoate?
methyl 2-[2-[1-[[2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 558.68 g/mol, XLogP of 6.84, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[1-[[2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 142635848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).