3-[[4-[2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]phenoxy]methyl]benzoic acid

C23H22N2O5 — CID 3647815

IUPAC3-[[4-[2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]phenoxy]methyl]benzoic acid
SMILESN#CC(=Cc1ccc(OCc2cccc(C(=O)O)c2)cc1)C(=O)NCC1CCCO1
InChIInChI=1S/C23H22N2O5/c24-13-19(22(26)25-14-21-5-2-10-29-21)11-16-6-8-20(9-7-16)30-15-17-3-1-4-18(12-17)23(27)28/h1,3-4,6-9,11-12,21H,2,5,10,14-15H2,(H,25,26)(H,27,28)
InChIKeyPZMQJUCNHYYCIV-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.17
Rot. Bonds8

About 3-[[4-[2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]phenoxy]methyl]benzoic acid

3-[[4-[2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]phenoxy]methyl]benzoic acid (PubChem CID 3647815) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is 3-[[4-[2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]phenoxy]methyl]benzoic acid
PubChem CID3647815
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name3-[[4-[2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]phenoxy]methyl]benzoic acid
SMILESN#CC(=Cc1ccc(OCc2cccc(C(=O)O)c2)cc1)C(=O)NCC1CCCO1
InChIInChI=1S/C23H22N2O5/c24-13-19(22(26)25-14-21-5-2-10-29-21)11-16-6-8-20(9-7-16)30-15-17-3-1-4-18(12-17)23(27)28/h1,3-4,6-9,11-12,21H,2,5,10,14-15H2,(H,25,26)(H,27,28)
InChIKeyPZMQJUCNHYYCIV-UHFFFAOYSA-N
XLogP3.17
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.17
H-Bond Donors ≤ 52
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'}

Analyze 3-[[4-[2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]phenoxy]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 17278597
3-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 1334928
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 2369962
(Z)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 768262
(E)-2-cyano-3-(3-hydroxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 768200
2-cyano-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]-N-(2-phenylethyl)prop-2-enamide
CID 3140809
(E)-3-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 126204395
(E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 27128359
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-[4-(difluoromethoxy)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6387176
(E)-3-(4-tert-butylphenyl)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 789332
(E)-2-cyano-3-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 7911985

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[4-[2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]phenoxy]methyl]benzoic acid (CID 3647815) is 3-[[4-[2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]phenoxy]methyl]benzoic acid is N#CC(=Cc1ccc(OCc2cccc(C(=O)O)c2)cc1)C(=O)NCC1CCCO1.
What is the InChIKey of 3-[[4-[2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]phenoxy]methyl]benzoic acid?
The InChIKey is PZMQJUCNHYYCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c24-13-19(22(26)25-14-21-5-2-10-29-21)11-16-6-8-20(9-7-16)30-15-17-3-1-4-18(12-17)23(27)28/h1,3-4,6-9,11-12,21H,2,5,10,14-15H2,(H,25,26)(H,27,28).
What are the key properties of 3-[[4-[2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]phenoxy]methyl]benzoic acid?
3-[[4-[2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]phenoxy]methyl]benzoic acid has a molecular weight of 406.44 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 3647815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).