(E)-3-[4-[(3S)-6-(4-chlorophenyl)-4-iminohexan-3-yl]phenyl]-N-hydroxyprop-2-enamide

C21H23ClN2O2 — CID 174645500

IUPAC(E)-3-[4-[(3S)-6-(4-chlorophenyl)-4-iminohexan-3-yl]phenyl]-N-hydroxyprop-2-enamide
SMILES[H]/N=C(\CCc1ccc(Cl)cc1)[C@@H](CC)c1ccc(/C=C/C(=O)NO)cc1
InChIInChI=1S/C21H23ClN2O2/c1-2-19(20(23)13-7-16-5-11-18(22)12-6-16)17-9-3-15(4-10-17)8-14-21(25)24-26/h3-6,8-12,14,19,23,26H,2,7,13H2,1H3,(H,24,25)/b14-8+,23-20+/t19-/m0/s1
InChIKeyQIATWRYBECHSGA-NOHUXGMSSA-N
MW370.88 g/mol
LogP5.00
Rot. Bonds8

About (E)-3-[4-[(3S)-6-(4-chlorophenyl)-4-iminohexan-3-yl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[4-[(3S)-6-(4-chlorophenyl)-4-iminohexan-3-yl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 174645500) has the molecular formula C21H23ClN2O2 and a molecular weight of 370.88 g/mol. Its IUPAC name is (E)-3-[4-[(3S)-6-(4-chlorophenyl)-4-iminohexan-3-yl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[(3S)-6-(4-chlorophenyl)-4-iminohexan-3-yl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID174645500
Molecular FormulaC21H23ClN2O2
Molecular Weight370.88 g/mol
Exact Mass370.14
IUPAC Name(E)-3-[4-[(3S)-6-(4-chlorophenyl)-4-iminohexan-3-yl]phenyl]-N-hydroxyprop-2-enamide
SMILES[H]/N=C(\CCc1ccc(Cl)cc1)[C@@H](CC)c1ccc(/C=C/C(=O)NO)cc1
InChIInChI=1S/C21H23ClN2O2/c1-2-19(20(23)13-7-16-5-11-18(22)12-6-16)17-9-3-15(4-10-17)8-14-21(25)24-26/h3-6,8-12,14,19,23,26H,2,7,13H2,1H3,(H,24,25)/b14-8+,23-20+/t19-/m0/s1
InChIKeyQIATWRYBECHSGA-NOHUXGMSSA-N
XLogP5.00
TPSA73.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.88
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(3S)-6-(4-chlorophenyl)-4-iminohexan-3-yl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[4-[(3S)-6-(4-chlorophenyl)-4-iminohexan-3-yl]phenyl]-N-hydroxyprop-2-enamide (CID 174645500) is (E)-3-[4-[(3S)-6-(4-chlorophenyl)-4-iminohexan-3-yl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[(3S)-6-(4-chlorophenyl)-4-iminohexan-3-yl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[4-[(3S)-6-(4-chlorophenyl)-4-iminohexan-3-yl]phenyl]-N-hydroxyprop-2-enamide is [H]/N=C(\CCc1ccc(Cl)cc1)[C@@H](CC)c1ccc(/C=C/C(=O)NO)cc1.
What is the InChIKey of (E)-3-[4-[(3S)-6-(4-chlorophenyl)-4-iminohexan-3-yl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is QIATWRYBECHSGA-NOHUXGMSSA-N. The full InChI is InChI=1S/C21H23ClN2O2/c1-2-19(20(23)13-7-16-5-11-18(22)12-6-16)17-9-3-15(4-10-17)8-14-21(25)24-26/h3-6,8-12,14,19,23,26H,2,7,13H2,1H3,(H,24,25)/b14-8+,23-20+/t19-/m0/s1.
What are the key properties of (E)-3-[4-[(3S)-6-(4-chlorophenyl)-4-iminohexan-3-yl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[4-[(3S)-6-(4-chlorophenyl)-4-iminohexan-3-yl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 370.88 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(3S)-6-(4-chlorophenyl)-4-iminohexan-3-yl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 174645500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).