(Z)-2-cyano-3-[2-[(4-nitrophenyl)methoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide

C22H21N3O5 — CID 1117775

IUPAC(Z)-2-cyano-3-[2-[(4-nitrophenyl)methoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
SMILESN#C/C(=C/c1ccccc1OCc1ccc([N+](=O)[O-])cc1)C(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C22H21N3O5/c23-13-18(22(26)24-14-20-5-3-11-29-20)12-17-4-1-2-6-21(17)30-15-16-7-9-19(10-8-16)25(27)28/h1-2,4,6-10,12,20H,3,5,11,14-15H2,(H,24,26)/b18-12-/t20-/m0/s1
InChIKeyWYHRUHDEUVPUKR-SQWSFHKJSA-N
MW407.43 g/mol
LogP3.38
Rot. Bonds8

About (Z)-2-cyano-3-[2-[(4-nitrophenyl)methoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide

(Z)-2-cyano-3-[2-[(4-nitrophenyl)methoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide (PubChem CID 1117775) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is (Z)-2-cyano-3-[2-[(4-nitrophenyl)methoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[2-[(4-nitrophenyl)methoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
PubChem CID1117775
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name(Z)-2-cyano-3-[2-[(4-nitrophenyl)methoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
SMILESN#C/C(=C/c1ccccc1OCc1ccc([N+](=O)[O-])cc1)C(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C22H21N3O5/c23-13-18(22(26)24-14-20-5-3-11-29-20)12-17-4-1-2-6-21(17)30-15-16-7-9-19(10-8-16)25(27)28/h1-2,4,6-10,12,20H,3,5,11,14-15H2,(H,24,26)/b18-12-/t20-/m0/s1
InChIKeyWYHRUHDEUVPUKR-SQWSFHKJSA-N
XLogP3.38
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.38
H-Bond Donors ≤ 51
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'}

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Related Compounds

(E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6535299
(E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylmethoxynaphthalen-1-yl)prop-2-enamide
CID 1275000
(E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 27128359
(E)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 6114679
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 2369962
2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 71952565
2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-[2-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 5035575
(E)-2-cyano-3-[4-[(4-cyanophenyl)methoxy]-3-methoxyphenyl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 126203400
4-[[4-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 40603710
(Z)-2-cyano-3-(2-methoxy-5-nitroanilino)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839420
(E)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 40591991
(Z)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 44614927

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[2-[(4-nitrophenyl)methoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[2-[(4-nitrophenyl)methoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide (CID 1117775) is (Z)-2-cyano-3-[2-[(4-nitrophenyl)methoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[2-[(4-nitrophenyl)methoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[2-[(4-nitrophenyl)methoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide is N#C/C(=C/c1ccccc1OCc1ccc([N+](=O)[O-])cc1)C(=O)NC[C@@H]1CCCO1.
What is the InChIKey of (Z)-2-cyano-3-[2-[(4-nitrophenyl)methoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
The InChIKey is WYHRUHDEUVPUKR-SQWSFHKJSA-N. The full InChI is InChI=1S/C22H21N3O5/c23-13-18(22(26)24-14-20-5-3-11-29-20)12-17-4-1-2-6-21(17)30-15-16-7-9-19(10-8-16)25(27)28/h1-2,4,6-10,12,20H,3,5,11,14-15H2,(H,24,26)/b18-12-/t20-/m0/s1.
What are the key properties of (Z)-2-cyano-3-[2-[(4-nitrophenyl)methoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
(Z)-2-cyano-3-[2-[(4-nitrophenyl)methoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide has a molecular weight of 407.43 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[2-[(4-nitrophenyl)methoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 1117775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).