ethyl 2-cyano-3-(7-methoxy-2-methyl-1,3-benzoxazol-5-yl)prop-2-enoate

C15H14N2O4 — CID 123831017

IUPACethyl 2-cyano-3-(7-methoxy-2-methyl-1,3-benzoxazol-5-yl)prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1cc(OC)c2oc(C)nc2c1
InChIInChI=1S/C15H14N2O4/c1-4-20-15(18)11(8-16)5-10-6-12-14(13(7-10)19-3)21-9(2)17-12/h5-7H,4H2,1-3H3
InChIKeyHTMFBXVNKFDKGF-UHFFFAOYSA-N
MW286.29 g/mol
LogP2.61
Rot. Bonds4

About ethyl 2-cyano-3-(7-methoxy-2-methyl-1,3-benzoxazol-5-yl)prop-2-enoate

ethyl 2-cyano-3-(7-methoxy-2-methyl-1,3-benzoxazol-5-yl)prop-2-enoate (PubChem CID 123831017) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is ethyl 2-cyano-3-(7-methoxy-2-methyl-1,3-benzoxazol-5-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(7-methoxy-2-methyl-1,3-benzoxazol-5-yl)prop-2-enoate
PubChem CID123831017
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Nameethyl 2-cyano-3-(7-methoxy-2-methyl-1,3-benzoxazol-5-yl)prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1cc(OC)c2oc(C)nc2c1
InChIInChI=1S/C15H14N2O4/c1-4-20-15(18)11(8-16)5-10-6-12-14(13(7-10)19-3)21-9(2)17-12/h5-7H,4H2,1-3H3
InChIKeyHTMFBXVNKFDKGF-UHFFFAOYSA-N
XLogP2.61
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enoate
CID 74766485
ethyl (E)-2-cyano-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enoate
CID 954202
ethyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 6515913
ethyl (Z)-2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 10496860
ethyl (Z)-2-cyano-3-(3-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate
CID 50871424
ethyl (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;4-hydroxy-3-methoxybenzaldehyde
CID 163364809
ethyl (E)-2-cyano-3-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 50883487
2-[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 6209418
ethyl 2-cyano-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 632976
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate
CID 19225482
ethyl (E)-2-cyano-3-(3-methoxy-4-prop-2-enoyloxyphenyl)prop-2-enoate
CID 89086125
ethyl N-[(Z)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]carbamate
CID 177431632

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(7-methoxy-2-methyl-1,3-benzoxazol-5-yl)prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-(7-methoxy-2-methyl-1,3-benzoxazol-5-yl)prop-2-enoate (CID 123831017) is ethyl 2-cyano-3-(7-methoxy-2-methyl-1,3-benzoxazol-5-yl)prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-(7-methoxy-2-methyl-1,3-benzoxazol-5-yl)prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-(7-methoxy-2-methyl-1,3-benzoxazol-5-yl)prop-2-enoate is CCOC(=O)C(C#N)=Cc1cc(OC)c2oc(C)nc2c1.
What is the InChIKey of ethyl 2-cyano-3-(7-methoxy-2-methyl-1,3-benzoxazol-5-yl)prop-2-enoate?
The InChIKey is HTMFBXVNKFDKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-4-20-15(18)11(8-16)5-10-6-12-14(13(7-10)19-3)21-9(2)17-12/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 2-cyano-3-(7-methoxy-2-methyl-1,3-benzoxazol-5-yl)prop-2-enoate?
ethyl 2-cyano-3-(7-methoxy-2-methyl-1,3-benzoxazol-5-yl)prop-2-enoate has a molecular weight of 286.29 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(7-methoxy-2-methyl-1,3-benzoxazol-5-yl)prop-2-enoate is sourced from PubChem (CID 123831017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).