ethyl (Z)-2-cyano-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoate

C21H20N2O6 — CID 50871791

IUPACethyl (Z)-2-cyano-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1ccc(OCc2cccc([N+](=O)[O-])c2)c(OCC)c1
InChIInChI=1S/C21H20N2O6/c1-3-27-20-12-15(10-17(13-22)21(24)28-4-2)8-9-19(20)29-14-16-6-5-7-18(11-16)23(25)26/h5-12H,3-4,14H2,1-2H3/b17-10-
InChIKeyQGCHSIDHXYVXAV-YVLHZVERSA-N
MW396.40 g/mol
LogP4.04
Rot. Bonds9

About ethyl (Z)-2-cyano-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoate

ethyl (Z)-2-cyano-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoate (PubChem CID 50871791) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-cyano-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoate
PubChem CID50871791
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Nameethyl (Z)-2-cyano-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1ccc(OCc2cccc([N+](=O)[O-])c2)c(OCC)c1
InChIInChI=1S/C21H20N2O6/c1-3-27-20-12-15(10-17(13-22)21(24)28-4-2)8-9-19(20)29-14-16-6-5-7-18(11-16)23(25)26/h5-12H,3-4,14H2,1-2H3/b17-10-
InChIKeyQGCHSIDHXYVXAV-YVLHZVERSA-N
XLogP4.04
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 ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

(E)-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549286
(E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enethioamide
CID 6154363
2-benzoyl-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 4036263
3-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 3588953
ethyl (Z)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 6062082
2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile
CID 23860977
2-benzamido-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4772715
ethyl (E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyanoprop-2-enoate
CID 7321150
(Z)-N-carbamoyl-2-cyano-3-[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 126227617
(E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6038465
3-(4-butoxy-3-ethoxyphenyl)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 4009961
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 6275748

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-cyano-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoate?
The IUPAC name of ethyl (Z)-2-cyano-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoate (CID 50871791) is ethyl (Z)-2-cyano-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-cyano-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-cyano-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoate is CCOC(=O)/C(C#N)=C\c1ccc(OCc2cccc([N+](=O)[O-])c2)c(OCC)c1.
What is the InChIKey of ethyl (Z)-2-cyano-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoate?
The InChIKey is QGCHSIDHXYVXAV-YVLHZVERSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-3-27-20-12-15(10-17(13-22)21(24)28-4-2)8-9-19(20)29-14-16-6-5-7-18(11-16)23(25)26/h5-12H,3-4,14H2,1-2H3/b17-10-.
What are the key properties of ethyl (Z)-2-cyano-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoate?
ethyl (Z)-2-cyano-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoate has a molecular weight of 396.40 g/mol, XLogP of 4.04, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-cyano-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 50871791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).