ethyl (E)-2-cyano-3-[2-[2-(3-methylphenoxy)ethoxy]-5-nitrophenyl]prop-2-enoate

C21H20N2O6 — CID 6520480

IUPACethyl (E)-2-cyano-3-[2-[2-(3-methylphenoxy)ethoxy]-5-nitrophenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cc([N+](=O)[O-])ccc1OCCOc1cccc(C)c1
InChIInChI=1S/C21H20N2O6/c1-3-27-21(24)17(14-22)12-16-13-18(23(25)26)7-8-20(16)29-10-9-28-19-6-4-5-15(2)11-19/h4-8,11-13H,3,9-10H2,1-2H3/b17-12+
InChIKeyKMPCIROZTHZVNQ-SFQUDFHCSA-N
MW396.40 g/mol
LogP3.83
Rot. Bonds9

About ethyl (E)-2-cyano-3-[2-[2-(3-methylphenoxy)ethoxy]-5-nitrophenyl]prop-2-enoate

ethyl (E)-2-cyano-3-[2-[2-(3-methylphenoxy)ethoxy]-5-nitrophenyl]prop-2-enoate (PubChem CID 6520480) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[2-[2-(3-methylphenoxy)ethoxy]-5-nitrophenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[2-[2-(3-methylphenoxy)ethoxy]-5-nitrophenyl]prop-2-enoate
PubChem CID6520480
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Nameethyl (E)-2-cyano-3-[2-[2-(3-methylphenoxy)ethoxy]-5-nitrophenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cc([N+](=O)[O-])ccc1OCCOc1cccc(C)c1
InChIInChI=1S/C21H20N2O6/c1-3-27-21(24)17(14-22)12-16-13-18(23(25)26)7-8-20(16)29-10-9-28-19-6-4-5-15(2)11-19/h4-8,11-13H,3,9-10H2,1-2H3/b17-12+
InChIKeyKMPCIROZTHZVNQ-SFQUDFHCSA-N
XLogP3.83
TPSA111.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-cyano-3-[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]prop-2-enoate
CID 7263616
ethyl (E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]prop-2-enoate
CID 126003504
ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate
CID 10623831
2-cyano-3-[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 3656313
ethyl (2E,4E)-2-cyano-5-(2-methoxy-5-nitrophenyl)penta-2,4-dienoate
CID 86274946
ethyl (Z)-2-cyano-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoate
CID 50871791
ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate
CID 101074217
ethyl (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enoate
CID 767569
ethyl (E)-2-cyano-3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoate
CID 7317179
2-methoxyethyl 3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate
CID 4778531
ethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate
CID 4778537
(4-nitrophenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 19206827

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[2-[2-(3-methylphenoxy)ethoxy]-5-nitrophenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[2-[2-(3-methylphenoxy)ethoxy]-5-nitrophenyl]prop-2-enoate (CID 6520480) is ethyl (E)-2-cyano-3-[2-[2-(3-methylphenoxy)ethoxy]-5-nitrophenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[2-[2-(3-methylphenoxy)ethoxy]-5-nitrophenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[2-[2-(3-methylphenoxy)ethoxy]-5-nitrophenyl]prop-2-enoate is CCOC(=O)/C(C#N)=C/c1cc([N+](=O)[O-])ccc1OCCOc1cccc(C)c1.
What is the InChIKey of ethyl (E)-2-cyano-3-[2-[2-(3-methylphenoxy)ethoxy]-5-nitrophenyl]prop-2-enoate?
The InChIKey is KMPCIROZTHZVNQ-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-3-27-21(24)17(14-22)12-16-13-18(23(25)26)7-8-20(16)29-10-9-28-19-6-4-5-15(2)11-19/h4-8,11-13H,3,9-10H2,1-2H3/b17-12+.
What are the key properties of ethyl (E)-2-cyano-3-[2-[2-(3-methylphenoxy)ethoxy]-5-nitrophenyl]prop-2-enoate?
ethyl (E)-2-cyano-3-[2-[2-(3-methylphenoxy)ethoxy]-5-nitrophenyl]prop-2-enoate has a molecular weight of 396.40 g/mol, XLogP of 3.83, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[2-[2-(3-methylphenoxy)ethoxy]-5-nitrophenyl]prop-2-enoate is sourced from PubChem (CID 6520480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).