ethane;ethyl (E)-3-[(4-methyl-6-phenylmethoxy-3-pyridinyl)oxy]but-2-enoate

C21H27NO4 — CID 170599688

IUPACethane;ethyl (E)-3-[(4-methyl-6-phenylmethoxy-3-pyridinyl)oxy]but-2-enoate
SMILESCC.CCOC(=O)/C=C(\C)Oc1cnc(OCc2ccccc2)cc1C
InChIInChI=1S/C19H21NO4.C2H6/c1-4-22-19(21)11-15(3)24-17-12-20-18(10-14(17)2)23-13-16-8-6-5-7-9-16;1-2/h5-12H,4,13H2,1-3H3;1-2H3/b15-11+;
InChIKeyVMRJYSIAMUUYOV-KRWCAOSLSA-N
MW357.45 g/mol
LogP4.84
Rot. Bonds7

About ethane;ethyl (E)-3-[(4-methyl-6-phenylmethoxy-3-pyridinyl)oxy]but-2-enoate

ethane;ethyl (E)-3-[(4-methyl-6-phenylmethoxy-3-pyridinyl)oxy]but-2-enoate (PubChem CID 170599688) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is ethane;ethyl (E)-3-[(4-methyl-6-phenylmethoxy-3-pyridinyl)oxy]but-2-enoate.

Molecular Properties

Compound Nameethane;ethyl (E)-3-[(4-methyl-6-phenylmethoxy-3-pyridinyl)oxy]but-2-enoate
PubChem CID170599688
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Nameethane;ethyl (E)-3-[(4-methyl-6-phenylmethoxy-3-pyridinyl)oxy]but-2-enoate
SMILESCC.CCOC(=O)/C=C(\C)Oc1cnc(OCc2ccccc2)cc1C
InChIInChI=1S/C19H21NO4.C2H6/c1-4-22-19(21)11-15(3)24-17-12-20-18(10-14(17)2)23-13-16-8-6-5-7-9-16;1-2/h5-12H,4,13H2,1-3H3;1-2H3/b15-11+;
InChIKeyVMRJYSIAMUUYOV-KRWCAOSLSA-N
XLogP4.84
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-3-(2-chlorophenoxy)but-2-enoate
CID 66894720
ethyl 3-[2,5-bis(phenylmethoxy)phenyl]but-2-enoate
CID 54056047
ethyl (E)-3-(3-methoxy-4-phenylmethoxyphenyl)but-2-enoate
CID 23087678
ethyl 3-naphthalen-1-yloxybut-2-enoate
CID 66894506
ethane;ethyl (Z)-4-oxo-3-phenylmethoxybut-2-enoate;prop-1-en-2-amine
CID 143914934
ethyl (Z)-3-(3-phenylmethoxyphenyl)but-2-enoate
CID 70527588
ethyl 3-(2,3-dimethylphenoxy)but-2-enoate
CID 66894790
1-(4-methyl-6-phenylmethoxy-3-pyridinyl)propan-1-amine
CID 102545461
ethyl 3-[(2-methyl-1,3-benzoxazol-4-yl)oxy]but-2-enoate
CID 66895112
ethyl (Z)-3-(2-fluoro-3-methylphenoxy)but-2-enoate
CID 66893493
1-(4-methyl-6-phenylmethoxy-3-pyridinyl)ethanol
CID 102545457
ethyl 3-(2-fluoro-3-methylphenoxy)but-2-enoate
CID 66893494

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl (E)-3-[(4-methyl-6-phenylmethoxy-3-pyridinyl)oxy]but-2-enoate?
The IUPAC name of ethane;ethyl (E)-3-[(4-methyl-6-phenylmethoxy-3-pyridinyl)oxy]but-2-enoate (CID 170599688) is ethane;ethyl (E)-3-[(4-methyl-6-phenylmethoxy-3-pyridinyl)oxy]but-2-enoate.
What is the SMILES notation for ethane;ethyl (E)-3-[(4-methyl-6-phenylmethoxy-3-pyridinyl)oxy]but-2-enoate?
The canonical SMILES for ethane;ethyl (E)-3-[(4-methyl-6-phenylmethoxy-3-pyridinyl)oxy]but-2-enoate is CC.CCOC(=O)/C=C(\C)Oc1cnc(OCc2ccccc2)cc1C.
What is the InChIKey of ethane;ethyl (E)-3-[(4-methyl-6-phenylmethoxy-3-pyridinyl)oxy]but-2-enoate?
The InChIKey is VMRJYSIAMUUYOV-KRWCAOSLSA-N. The full InChI is InChI=1S/C19H21NO4.C2H6/c1-4-22-19(21)11-15(3)24-17-12-20-18(10-14(17)2)23-13-16-8-6-5-7-9-16;1-2/h5-12H,4,13H2,1-3H3;1-2H3/b15-11+;.
What are the key properties of ethane;ethyl (E)-3-[(4-methyl-6-phenylmethoxy-3-pyridinyl)oxy]but-2-enoate?
ethane;ethyl (E)-3-[(4-methyl-6-phenylmethoxy-3-pyridinyl)oxy]but-2-enoate has a molecular weight of 357.45 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl (E)-3-[(4-methyl-6-phenylmethoxy-3-pyridinyl)oxy]but-2-enoate is sourced from PubChem (CID 170599688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).