methyl (E)-4-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-4-oxobut-2-enoate

C18H23NO5 — CID 146099557

IUPACmethyl (E)-4-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)NCC1(c2ccccc2OC)CCOCC1
InChIInChI=1S/C18H23NO5/c1-22-15-6-4-3-5-14(15)18(9-11-24-12-10-18)13-19-16(20)7-8-17(21)23-2/h3-8H,9-13H2,1-2H3,(H,19,20)/b8-7+
InChIKeyOZIVVXSYWWPNDT-BQYQJAHWSA-N
MW333.38 g/mol
LogP1.59
Rot. Bonds6

About methyl (E)-4-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-4-oxobut-2-enoate

methyl (E)-4-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-4-oxobut-2-enoate (PubChem CID 146099557) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is methyl (E)-4-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-4-oxobut-2-enoate
PubChem CID146099557
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Namemethyl (E)-4-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)NCC1(c2ccccc2OC)CCOCC1
InChIInChI=1S/C18H23NO5/c1-22-15-6-4-3-5-14(15)18(9-11-24-12-10-18)13-19-16(20)7-8-17(21)23-2/h3-8H,9-13H2,1-2H3,(H,19,20)/b8-7+
InChIKeyOZIVVXSYWWPNDT-BQYQJAHWSA-N
XLogP1.59
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-4-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-4-oxobut-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

N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]cyclopropanecarboxamide
CID 27449334
4-methoxy-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 27449238
3,4-dimethoxy-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 27449461
3,4,5-trimethoxy-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 27449244
N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-4-propan-2-yloxybenzamide
CID 27449266
N'-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-N-[(4-methylphenyl)methyl]oxamide
CID 27452518
3-bromo-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 27449390
3-chloro-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 27449405
N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-4-propylbenzamide
CID 27449368
N'-(2,4-dimethylphenyl)-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]oxamide
CID 47697691
N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]methanesulfonamide
CID 47388317
4-(aminomethyl)-N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]oxane-4-carboxamide;hydrochloride
CID 120927497

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-4-oxobut-2-enoate (CID 146099557) is methyl (E)-4-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)NCC1(c2ccccc2OC)CCOCC1.
What is the InChIKey of methyl (E)-4-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-4-oxobut-2-enoate?
The InChIKey is OZIVVXSYWWPNDT-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H23NO5/c1-22-15-6-4-3-5-14(15)18(9-11-24-12-10-18)13-19-16(20)7-8-17(21)23-2/h3-8H,9-13H2,1-2H3,(H,19,20)/b8-7+.
What are the key properties of methyl (E)-4-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-4-oxobut-2-enoate?
methyl (E)-4-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-4-oxobut-2-enoate has a molecular weight of 333.38 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 146099557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).