methyl (E)-3-[3-oxo-4-(2-phenylmethoxyethyl)-1,4-benzoxazin-8-yl]prop-2-enoate

C21H21NO5 — CID 21349913

IUPACmethyl (E)-3-[3-oxo-4-(2-phenylmethoxyethyl)-1,4-benzoxazin-8-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc2c1OCC(=O)N2CCOCc1ccccc1
InChIInChI=1S/C21H21NO5/c1-25-20(24)11-10-17-8-5-9-18-21(17)27-15-19(23)22(18)12-13-26-14-16-6-3-2-4-7-16/h2-11H,12-15H2,1H3/b11-10+
InChIKeyDHPGSTQRPNMCJR-ZHACJKMWSA-N
MW367.40 g/mol
LogP2.82
Rot. Bonds7

About methyl (E)-3-[3-oxo-4-(2-phenylmethoxyethyl)-1,4-benzoxazin-8-yl]prop-2-enoate

methyl (E)-3-[3-oxo-4-(2-phenylmethoxyethyl)-1,4-benzoxazin-8-yl]prop-2-enoate (PubChem CID 21349913) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is methyl (E)-3-[3-oxo-4-(2-phenylmethoxyethyl)-1,4-benzoxazin-8-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-oxo-4-(2-phenylmethoxyethyl)-1,4-benzoxazin-8-yl]prop-2-enoate
PubChem CID21349913
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Namemethyl (E)-3-[3-oxo-4-(2-phenylmethoxyethyl)-1,4-benzoxazin-8-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc2c1OCC(=O)N2CCOCc1ccccc1
InChIInChI=1S/C21H21NO5/c1-25-20(24)11-10-17-8-5-9-18-21(17)27-15-19(23)22(18)12-13-26-14-16-6-3-2-4-7-16/h2-11H,12-15H2,1H3/b11-10+
InChIKeyDHPGSTQRPNMCJR-ZHACJKMWSA-N
XLogP2.82
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-oxo-4-(2-phenylmethoxyethyl)-1,4-benzoxazin-8-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-oxo-4-(2-phenylmethoxyethyl)-1,4-benzoxazin-8-yl]prop-2-enoate (CID 21349913) is methyl (E)-3-[3-oxo-4-(2-phenylmethoxyethyl)-1,4-benzoxazin-8-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-oxo-4-(2-phenylmethoxyethyl)-1,4-benzoxazin-8-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-oxo-4-(2-phenylmethoxyethyl)-1,4-benzoxazin-8-yl]prop-2-enoate is COC(=O)/C=C/c1cccc2c1OCC(=O)N2CCOCc1ccccc1.
What is the InChIKey of methyl (E)-3-[3-oxo-4-(2-phenylmethoxyethyl)-1,4-benzoxazin-8-yl]prop-2-enoate?
The InChIKey is DHPGSTQRPNMCJR-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H21NO5/c1-25-20(24)11-10-17-8-5-9-18-21(17)27-15-19(23)22(18)12-13-26-14-16-6-3-2-4-7-16/h2-11H,12-15H2,1H3/b11-10+.
What are the key properties of methyl (E)-3-[3-oxo-4-(2-phenylmethoxyethyl)-1,4-benzoxazin-8-yl]prop-2-enoate?
methyl (E)-3-[3-oxo-4-(2-phenylmethoxyethyl)-1,4-benzoxazin-8-yl]prop-2-enoate has a molecular weight of 367.40 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-oxo-4-(2-phenylmethoxyethyl)-1,4-benzoxazin-8-yl]prop-2-enoate is sourced from PubChem (CID 21349913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).