(4-nitrophenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate

C19H16N2O5 — CID 19206827

IUPAC(4-nitrophenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccccc1/C=C(\C#N)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16N2O5/c1-2-11-25-18-6-4-3-5-14(18)12-15(13-20)19(22)26-17-9-7-16(8-10-17)21(23)24/h3-10,12H,2,11H2,1H3/b15-12+
InChIKeySCKPXXUNPTUXDM-NTCAYCPXSA-N
MW352.35 g/mol
LogP3.90
Rot. Bonds7

About (4-nitrophenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate

(4-nitrophenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate (PubChem CID 19206827) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is (4-nitrophenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-nitrophenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate
PubChem CID19206827
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name(4-nitrophenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccccc1/C=C(\C#N)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16N2O5/c1-2-11-25-18-6-4-3-5-14(18)12-15(13-20)19(22)26-17-9-7-16(8-10-17)21(23)24/h3-10,12H,2,11H2,1H3/b15-12+
InChIKeySCKPXXUNPTUXDM-NTCAYCPXSA-N
XLogP3.90
TPSA102.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.90
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-tert-butylphenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 19206816
2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 3287238
[4-[(4-methoxyphenyl)carbamoyl]phenyl] (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 19206848
(E)-2-cyano-N-(3-nitrophenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 19206731
propyl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 139578130
ethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate
CID 4778537
(4-nitrophenyl) (E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 19195672
(4-bromo-2,6-dimethylphenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 19206844
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
ethyl (E)-2-cyano-3-[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]prop-2-enoate
CID 7263616
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
(E)-2-cyano-N-(4-methyl-3-nitrophenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 19206737

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate?
The IUPAC name of (4-nitrophenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate (CID 19206827) is (4-nitrophenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate.
What is the SMILES notation for (4-nitrophenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate?
The canonical SMILES for (4-nitrophenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate is CCCOc1ccccc1/C=C(\C#N)C(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate?
The InChIKey is SCKPXXUNPTUXDM-NTCAYCPXSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-2-11-25-18-6-4-3-5-14(18)12-15(13-20)19(22)26-17-9-7-16(8-10-17)21(23)24/h3-10,12H,2,11H2,1H3/b15-12+.
What are the key properties of (4-nitrophenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate?
(4-nitrophenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate has a molecular weight of 352.35 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19206827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).