methyl (Z)-3-[4-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]-2-ethoxyprop-2-enoate

C28H29NO5 — CID 22593931

IUPACmethyl (Z)-3-[4-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]-2-ethoxyprop-2-enoate
SMILESCCO/C(=C\c1ccc(OCC2CN(Cc3ccccc3)c3ccccc3O2)cc1)C(=O)OC
InChIInChI=1S/C28H29NO5/c1-3-32-27(28(30)31-2)17-21-13-15-23(16-14-21)33-20-24-19-29(18-22-9-5-4-6-10-22)25-11-7-8-12-26(25)34-24/h4-17,24H,3,18-20H2,1-2H3/b27-17-
InChIKeyWCPBWICJSJJGGA-PKAZHMFMSA-N
MW459.54 g/mol
LogP5.08
Rot. Bonds9

About methyl (Z)-3-[4-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]-2-ethoxyprop-2-enoate

methyl (Z)-3-[4-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]-2-ethoxyprop-2-enoate (PubChem CID 22593931) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is methyl (Z)-3-[4-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]-2-ethoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[4-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]-2-ethoxyprop-2-enoate
PubChem CID22593931
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Namemethyl (Z)-3-[4-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]-2-ethoxyprop-2-enoate
SMILESCCO/C(=C\c1ccc(OCC2CN(Cc3ccccc3)c3ccccc3O2)cc1)C(=O)OC
InChIInChI=1S/C28H29NO5/c1-3-32-27(28(30)31-2)17-21-13-15-23(16-14-21)33-20-24-19-29(18-22-9-5-4-6-10-22)25-11-7-8-12-26(25)34-24/h4-17,24H,3,18-20H2,1-2H3/b27-17-
InChIKeyWCPBWICJSJJGGA-PKAZHMFMSA-N
XLogP5.08
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (Z)-3-[4-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]-2-ethoxyprop-2-enoate with MolForge

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Related Compounds

(Z)-2-ethoxy-3-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]prop-2-enal
CID 89293005
ethyl (2S)-4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 162859057
ethyl (2S)-4-benzyl-7-formyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 162812263
ethyl (E)-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-phenoxyprop-2-enoate
CID 140524747
3-benzyl-5-[[4-(2-methoxyethyl)phenoxy]methyl]-1,3-oxazolidin-2-one
CID 2793994
2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 139990414
ethanamine;(Z)-2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 173177701
ethyl 3-(4-phenylmethoxyphenyl)-2-propan-2-yloxyprop-2-enoate
CID 91601076
methanamine;2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 173177580
benzyl (2R)-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 22882600
methyl (2S)-4-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 8564692
ethyl 4-benzyl-2-(2-ethoxy-2-oxoethyl)-8-formyl-3,6-dihydro-2H-pyrrolo[2,3-g][1,4]benzoxazine-7-carboxylate
CID 101195071

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[4-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]-2-ethoxyprop-2-enoate?
The IUPAC name of methyl (Z)-3-[4-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]-2-ethoxyprop-2-enoate (CID 22593931) is methyl (Z)-3-[4-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]-2-ethoxyprop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[4-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]-2-ethoxyprop-2-enoate?
The canonical SMILES for methyl (Z)-3-[4-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]-2-ethoxyprop-2-enoate is CCO/C(=C\c1ccc(OCC2CN(Cc3ccccc3)c3ccccc3O2)cc1)C(=O)OC.
What is the InChIKey of methyl (Z)-3-[4-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]-2-ethoxyprop-2-enoate?
The InChIKey is WCPBWICJSJJGGA-PKAZHMFMSA-N. The full InChI is InChI=1S/C28H29NO5/c1-3-32-27(28(30)31-2)17-21-13-15-23(16-14-21)33-20-24-19-29(18-22-9-5-4-6-10-22)25-11-7-8-12-26(25)34-24/h4-17,24H,3,18-20H2,1-2H3/b27-17-.
What are the key properties of methyl (Z)-3-[4-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]-2-ethoxyprop-2-enoate?
methyl (Z)-3-[4-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]-2-ethoxyprop-2-enoate has a molecular weight of 459.54 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[4-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]-2-ethoxyprop-2-enoate is sourced from PubChem (CID 22593931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).