(E)-2-(3-nitrobenzoyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile

C23H16N2O4 — CID 21381550

IUPAC(E)-2-(3-nitrobenzoyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cccc(OCc2ccccc2)c1)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H16N2O4/c24-15-20(23(26)19-9-5-10-21(14-19)25(27)28)12-18-8-4-11-22(13-18)29-16-17-6-2-1-3-7-17/h1-14H,16H2/b20-12+
InChIKeyHMRACNKXWSVNPQ-UDWIEESQSA-N
MW384.39 g/mol
LogP4.96
Rot. Bonds7

About (E)-2-(3-nitrobenzoyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile

(E)-2-(3-nitrobenzoyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile (PubChem CID 21381550) has the molecular formula C23H16N2O4 and a molecular weight of 384.39 g/mol. Its IUPAC name is (E)-2-(3-nitrobenzoyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(3-nitrobenzoyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile
PubChem CID21381550
Molecular FormulaC23H16N2O4
Molecular Weight384.39 g/mol
Exact Mass384.11
IUPAC Name(E)-2-(3-nitrobenzoyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cccc(OCc2ccccc2)c1)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H16N2O4/c24-15-20(23(26)19-9-5-10-21(14-19)25(27)28)12-18-8-4-11-22(13-18)29-16-17-6-2-1-3-7-17/h1-14H,16H2/b20-12+
InChIKeyHMRACNKXWSVNPQ-UDWIEESQSA-N
XLogP4.96
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-[[4-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 21381668
2-cyano-N-(2-methyl-5-nitrophenyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 4013378
2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 2853976
3-(4-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 3902239
methyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate
CID 902994
2-[2-bromo-4-[(Z)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 21381785
3-(4-iodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 4011796
2-benzoyl-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 4036263
(E)-3-[2-(cyanomethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6253729
2-benzoyl-3-[3-(2-methoxyethoxy)phenyl]prop-2-enenitrile
CID 76888719
2-benzamido-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4769102
2-[[2-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzonitrile
CID 21381707

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-nitrobenzoyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(3-nitrobenzoyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile (CID 21381550) is (E)-2-(3-nitrobenzoyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(3-nitrobenzoyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(3-nitrobenzoyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile is N#C/C(=C\c1cccc(OCc2ccccc2)c1)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-2-(3-nitrobenzoyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile?
The InChIKey is HMRACNKXWSVNPQ-UDWIEESQSA-N. The full InChI is InChI=1S/C23H16N2O4/c24-15-20(23(26)19-9-5-10-21(14-19)25(27)28)12-18-8-4-11-22(13-18)29-16-17-6-2-1-3-7-17/h1-14H,16H2/b20-12+.
What are the key properties of (E)-2-(3-nitrobenzoyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile?
(E)-2-(3-nitrobenzoyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile has a molecular weight of 384.39 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-nitrobenzoyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 21381550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).