(Z)-2-ethoxy-3-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]prop-2-enal

C21H23NO4 — CID 89293005

IUPAC(Z)-2-ethoxy-3-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]prop-2-enal
SMILESCCO/C(C=O)=C\c1ccc(OCC2CN(C)c3ccccc3O2)cc1
InChIInChI=1S/C21H23NO4/c1-3-24-18(14-23)12-16-8-10-17(11-9-16)25-15-19-13-22(2)20-6-4-5-7-21(20)26-19/h4-12,14,19H,3,13,15H2,1-2H3/b18-12-
InChIKeyAOQMMKWDMCIIEF-PDGQHHTCSA-N
MW353.42 g/mol
LogP3.54
Rot. Bonds7

About (Z)-2-ethoxy-3-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]prop-2-enal

(Z)-2-ethoxy-3-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]prop-2-enal (PubChem CID 89293005) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is (Z)-2-ethoxy-3-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]prop-2-enal.

Molecular Properties

Compound Name(Z)-2-ethoxy-3-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]prop-2-enal
PubChem CID89293005
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name(Z)-2-ethoxy-3-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]prop-2-enal
SMILESCCO/C(C=O)=C\c1ccc(OCC2CN(C)c3ccccc3O2)cc1
InChIInChI=1S/C21H23NO4/c1-3-24-18(14-23)12-16-8-10-17(11-9-16)25-15-19-13-22(2)20-6-4-5-7-21(20)26-19/h4-12,14,19H,3,13,15H2,1-2H3/b18-12-
InChIKeyAOQMMKWDMCIIEF-PDGQHHTCSA-N
XLogP3.54
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-ethoxy-3-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]prop-2-enal?
The IUPAC name of (Z)-2-ethoxy-3-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]prop-2-enal (CID 89293005) is (Z)-2-ethoxy-3-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]prop-2-enal.
What is the SMILES notation for (Z)-2-ethoxy-3-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]prop-2-enal?
The canonical SMILES for (Z)-2-ethoxy-3-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]prop-2-enal is CCO/C(C=O)=C\c1ccc(OCC2CN(C)c3ccccc3O2)cc1.
What is the InChIKey of (Z)-2-ethoxy-3-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]prop-2-enal?
The InChIKey is AOQMMKWDMCIIEF-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H23NO4/c1-3-24-18(14-23)12-16-8-10-17(11-9-16)25-15-19-13-22(2)20-6-4-5-7-21(20)26-19/h4-12,14,19H,3,13,15H2,1-2H3/b18-12-.
What are the key properties of (Z)-2-ethoxy-3-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]prop-2-enal?
(Z)-2-ethoxy-3-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]prop-2-enal has a molecular weight of 353.42 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethoxy-3-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]prop-2-enal is sourced from PubChem (CID 89293005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).