ethyl (E)-3-(2-hydroxy-5-methoxyanilino)-2-(5-methoxy-1,3-benzoxazol-2-yl)prop-2-enoate

C20H20N2O6 — CID 146166365

IUPACethyl (E)-3-(2-hydroxy-5-methoxyanilino)-2-(5-methoxy-1,3-benzoxazol-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C/Nc1cc(OC)ccc1O)c1nc2cc(OC)ccc2o1
InChIInChI=1S/C20H20N2O6/c1-4-27-20(24)14(11-21-15-9-12(25-2)5-7-17(15)23)19-22-16-10-13(26-3)6-8-18(16)28-19/h5-11,21,23H,4H2,1-3H3/b14-11+
InChIKeyAZBWKRXEHBJRJX-SDNWHVSQSA-N
MW384.39 g/mol
LogP3.57
Rot. Bonds7

About ethyl (E)-3-(2-hydroxy-5-methoxyanilino)-2-(5-methoxy-1,3-benzoxazol-2-yl)prop-2-enoate

ethyl (E)-3-(2-hydroxy-5-methoxyanilino)-2-(5-methoxy-1,3-benzoxazol-2-yl)prop-2-enoate (PubChem CID 146166365) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is ethyl (E)-3-(2-hydroxy-5-methoxyanilino)-2-(5-methoxy-1,3-benzoxazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-hydroxy-5-methoxyanilino)-2-(5-methoxy-1,3-benzoxazol-2-yl)prop-2-enoate
PubChem CID146166365
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Nameethyl (E)-3-(2-hydroxy-5-methoxyanilino)-2-(5-methoxy-1,3-benzoxazol-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C/Nc1cc(OC)ccc1O)c1nc2cc(OC)ccc2o1
InChIInChI=1S/C20H20N2O6/c1-4-27-20(24)14(11-21-15-9-12(25-2)5-7-17(15)23)19-22-16-10-13(26-3)6-8-18(16)28-19/h5-11,21,23H,4H2,1-3H3/b14-11+
InChIKeyAZBWKRXEHBJRJX-SDNWHVSQSA-N
XLogP3.57
TPSA103.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-methoxyphenyl)prop-2-enoate
CID 70456671
2-bromo-1-(5-methoxy-1,3-benzoxazol-2-yl)ethanone
CID 131374321
ethyl 2-(1,3-benzoxazol-2-yl)-3-(2-methoxyphenyl)prop-2-enoate
CID 54088325
ethyl (E)-3-[(7-methyl-2,5-dioxopyrano[3,2-c]pyran-3-yl)amino]-2-pyridin-2-ylprop-2-enoate
CID 11079108
ethyl 5-amino-1,3-benzoxazole-2-carboxylate
CID 118999769
ethyl (Z)-2-(1,3-benzoxazol-2-yl)-3-naphthalen-1-ylprop-2-enoate
CID 70457087
ethane;5-methoxy-2-methyl-1,3-benzoxazole
CID 176938802
ethane;5-methoxy-2-methyl-1,3-benzoxazole
CID 145041643
N-ethyl-2-(5-methoxy-1,3-benzoxazol-2-yl)ethanamine
CID 102696814
ethyl N-[(5-methyl-1,3-benzoxazole-2-carbonyl)amino]carbamate
CID 13447629
N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-(2-methylpropoxy)benzamide
CID 5027281
ethyl 2-(2,5-dimethoxyanilino)acetate
CID 28576005

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2-hydroxy-5-methoxyanilino)-2-(5-methoxy-1,3-benzoxazol-2-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2-hydroxy-5-methoxyanilino)-2-(5-methoxy-1,3-benzoxazol-2-yl)prop-2-enoate (CID 146166365) is ethyl (E)-3-(2-hydroxy-5-methoxyanilino)-2-(5-methoxy-1,3-benzoxazol-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-hydroxy-5-methoxyanilino)-2-(5-methoxy-1,3-benzoxazol-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-hydroxy-5-methoxyanilino)-2-(5-methoxy-1,3-benzoxazol-2-yl)prop-2-enoate is CCOC(=O)/C(=C/Nc1cc(OC)ccc1O)c1nc2cc(OC)ccc2o1.
What is the InChIKey of ethyl (E)-3-(2-hydroxy-5-methoxyanilino)-2-(5-methoxy-1,3-benzoxazol-2-yl)prop-2-enoate?
The InChIKey is AZBWKRXEHBJRJX-SDNWHVSQSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-4-27-20(24)14(11-21-15-9-12(25-2)5-7-17(15)23)19-22-16-10-13(26-3)6-8-18(16)28-19/h5-11,21,23H,4H2,1-3H3/b14-11+.
What are the key properties of ethyl (E)-3-(2-hydroxy-5-methoxyanilino)-2-(5-methoxy-1,3-benzoxazol-2-yl)prop-2-enoate?
ethyl (E)-3-(2-hydroxy-5-methoxyanilino)-2-(5-methoxy-1,3-benzoxazol-2-yl)prop-2-enoate has a molecular weight of 384.39 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-hydroxy-5-methoxyanilino)-2-(5-methoxy-1,3-benzoxazol-2-yl)prop-2-enoate is sourced from PubChem (CID 146166365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).