2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-N-phenacyl-3-phenylpropanamide

C26H23ClN2O3 — CID 58433586

IUPAC2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-N-phenacyl-3-phenylpropanamide
SMILES[C-]#[N+]c1ccc(CC(C(=O)NCC(=O)c2ccccc2)C(O)c2ccccc2)c(C)c1Cl
InChIInChI=1S/C26H23ClN2O3/c1-17-20(13-14-22(28-2)24(17)27)15-21(25(31)19-11-7-4-8-12-19)26(32)29-16-23(30)18-9-5-3-6-10-18/h3-14,21,25,31H,15-16H2,1H3,(H,29,32)
InChIKeyFLLQFNOSHXKTGI-UHFFFAOYSA-N
MW446.93 g/mol
LogP5.09
Rot. Bonds8

About 2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-N-phenacyl-3-phenylpropanamide

2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-N-phenacyl-3-phenylpropanamide (PubChem CID 58433586) has the molecular formula C26H23ClN2O3 and a molecular weight of 446.93 g/mol. Its IUPAC name is 2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-N-phenacyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-N-phenacyl-3-phenylpropanamide
PubChem CID58433586
Molecular FormulaC26H23ClN2O3
Molecular Weight446.93 g/mol
Exact Mass446.14
IUPAC Name2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-N-phenacyl-3-phenylpropanamide
SMILES[C-]#[N+]c1ccc(CC(C(=O)NCC(=O)c2ccccc2)C(O)c2ccccc2)c(C)c1Cl
InChIInChI=1S/C26H23ClN2O3/c1-17-20(13-14-22(28-2)24(17)27)15-21(25(31)19-11-7-4-8-12-19)26(32)29-16-23(30)18-9-5-3-6-10-18/h3-14,21,25,31H,15-16H2,1H3,(H,29,32)
InChIKeyFLLQFNOSHXKTGI-UHFFFAOYSA-N
XLogP5.09
TPSA70.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.93
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-2-[(3-chloro-4-isocyanophenyl)methyl]-3-hydroxy-N-phenacylbutanamide
CID 58433677
2-amino-1-(4-fluoro-3-hydroxyphenyl)ethanone;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-fluoro-3-hydroxyphenyl)-2-oxoethyl]-3-hydroxybutanamide;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoic acid;1-hydroxybenzotriazole
CID 159796867
(2R,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]butan-2-ol;(2R,3R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)-2-oxoethyl]-3-hydroxybutanamide;oxolane
CID 158529027
4-cyanobenzohydrazide;(2R,3R)-N-[2-(4-cyanophenyl)-2-oxoethyl]-3-hydroxy-2-[(4-isocyanonaphthalen-1-yl)methyl]butanamide;(2R,3R)-3-hydroxy-2-[(4-isocyanonaphthalen-1-yl)methyl]butanoic acid;methane
CID 161141567
2-methyl-N-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]propanamide
CID 94266974
(2S)-2-amino-N-phenacyl-3-phenylpropanamide
CID 54565286
3-methyl-N-phenacylpentanamide
CID 114874845
ethyl (3S)-2-(benzamidomethyl)-3-hydroxy-3-phenylpropanoate
CID 102585176
3-benzhydryl-1-phenylpentane-1,4-dione
CID 15122089
3-[hydroxy(phenyl)methyl]-5-iodopentan-2-one
CID 14007047
N-phenacyl-2-propan-2-yloxyacetamide
CID 112602781
3-chloro-4-methyl-N-phenacylbenzamide
CID 64991400

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-N-phenacyl-3-phenylpropanamide?
The IUPAC name of 2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-N-phenacyl-3-phenylpropanamide (CID 58433586) is 2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-N-phenacyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-N-phenacyl-3-phenylpropanamide?
The canonical SMILES for 2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-N-phenacyl-3-phenylpropanamide is [C-]#[N+]c1ccc(CC(C(=O)NCC(=O)c2ccccc2)C(O)c2ccccc2)c(C)c1Cl.
What is the InChIKey of 2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-N-phenacyl-3-phenylpropanamide?
The InChIKey is FLLQFNOSHXKTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O3/c1-17-20(13-14-22(28-2)24(17)27)15-21(25(31)19-11-7-4-8-12-19)26(32)29-16-23(30)18-9-5-3-6-10-18/h3-14,21,25,31H,15-16H2,1H3,(H,29,32).
What are the key properties of 2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-N-phenacyl-3-phenylpropanamide?
2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-N-phenacyl-3-phenylpropanamide has a molecular weight of 446.93 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-N-phenacyl-3-phenylpropanamide is sourced from PubChem (CID 58433586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).