4-[2-(4-chlorophenyl)ethenyl]-N-[(2S,4S)-4-(hydroxycarbamoyl)-1-(methoxymethoxy)-7-phenylheptan-2-yl]benzamide

C31H35ClN2O5 — CID 90805942

IUPAC4-[2-(4-chlorophenyl)ethenyl]-N-[(2S,4S)-4-(hydroxycarbamoyl)-1-(methoxymethoxy)-7-phenylheptan-2-yl]benzamide
SMILESCOCOC[C@H](C[C@H](CCCc1ccccc1)C(=O)NO)NC(=O)c1ccc(C=Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H35ClN2O5/c1-38-22-39-21-29(20-27(31(36)34-37)9-5-8-23-6-3-2-4-7-23)33-30(35)26-16-12-24(13-17-26)10-11-25-14-18-28(32)19-15-25/h2-4,6-7,10-19,27,29,37H,5,8-9,20-22H2,1H3,(H,33,35)(H,34,36)/t27-,29-/m0/s1
InChIKeyGWAAOOPZZPHTID-YTMVLYRLSA-N
MW551.08 g/mol
LogP5.76
Rot. Bonds15

About 4-[2-(4-chlorophenyl)ethenyl]-N-[(2S,4S)-4-(hydroxycarbamoyl)-1-(methoxymethoxy)-7-phenylheptan-2-yl]benzamide

4-[2-(4-chlorophenyl)ethenyl]-N-[(2S,4S)-4-(hydroxycarbamoyl)-1-(methoxymethoxy)-7-phenylheptan-2-yl]benzamide (PubChem CID 90805942) has the molecular formula C31H35ClN2O5 and a molecular weight of 551.08 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)ethenyl]-N-[(2S,4S)-4-(hydroxycarbamoyl)-1-(methoxymethoxy)-7-phenylheptan-2-yl]benzamide.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)ethenyl]-N-[(2S,4S)-4-(hydroxycarbamoyl)-1-(methoxymethoxy)-7-phenylheptan-2-yl]benzamide
PubChem CID90805942
Molecular FormulaC31H35ClN2O5
Molecular Weight551.08 g/mol
Exact Mass550.22
IUPAC Name4-[2-(4-chlorophenyl)ethenyl]-N-[(2S,4S)-4-(hydroxycarbamoyl)-1-(methoxymethoxy)-7-phenylheptan-2-yl]benzamide
SMILESCOCOC[C@H](C[C@H](CCCc1ccccc1)C(=O)NO)NC(=O)c1ccc(C=Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H35ClN2O5/c1-38-22-39-21-29(20-27(31(36)34-37)9-5-8-23-6-3-2-4-7-23)33-30(35)26-16-12-24(13-17-26)10-11-25-14-18-28(32)19-15-25/h2-4,6-7,10-19,27,29,37H,5,8-9,20-22H2,1H3,(H,33,35)(H,34,36)/t27-,29-/m0/s1
InChIKeyGWAAOOPZZPHTID-YTMVLYRLSA-N
XLogP5.76
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.08
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-chlorophenyl)ethenyl]-N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-5-oxo-4-(pyridin-3-ylmethyl)pentan-2-yl]benzamide
CID 90708878
N-[(2S,4S)-4-(hydroxycarbamoyl)-1-(methoxymethoxy)hexan-2-yl]-4-phenoxybenzamide
CID 22093716
N-[5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-(4-phenylphenyl)benzamide
CID 18468411
N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-[(E)-2-pyridin-4-ylethenyl]benzamide
CID 22093757
4-chloro-N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-[(3-methoxyphenyl)methyl]-5-oxopentan-2-yl]benzamide
CID 59901557
N-[4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]benzamide
CID 18468557
N-[(2S,4S)-1-(ethoxymethoxy)-4-(hydroxycarbamoyl)-7-phenylheptan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 59901593
4-bromo-N-[(2S,4R)-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(phenylmethoxymethyl)pentan-2-yl]benzamide
CID 22093572
4-chloro-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(prop-2-ynoxymethyl)pentan-2-yl]benzamide
CID 20590873
4-cyano-N-[5-(hydroxyamino)-1-(2-methoxyethoxymethoxy)-4-(2-methoxyethoxymethyl)-5-oxopentan-2-yl]benzamide
CID 22093924
N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-(2-iodoethynyl)benzamide
CID 22093679
4-cyano-N-[4-(hydroxycarbamoyl)-1-(2-methoxyethoxymethoxy)hept-6-en-2-yl]benzamide
CID 22093921

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)ethenyl]-N-[(2S,4S)-4-(hydroxycarbamoyl)-1-(methoxymethoxy)-7-phenylheptan-2-yl]benzamide?
The IUPAC name of 4-[2-(4-chlorophenyl)ethenyl]-N-[(2S,4S)-4-(hydroxycarbamoyl)-1-(methoxymethoxy)-7-phenylheptan-2-yl]benzamide (CID 90805942) is 4-[2-(4-chlorophenyl)ethenyl]-N-[(2S,4S)-4-(hydroxycarbamoyl)-1-(methoxymethoxy)-7-phenylheptan-2-yl]benzamide.
What is the SMILES notation for 4-[2-(4-chlorophenyl)ethenyl]-N-[(2S,4S)-4-(hydroxycarbamoyl)-1-(methoxymethoxy)-7-phenylheptan-2-yl]benzamide?
The canonical SMILES for 4-[2-(4-chlorophenyl)ethenyl]-N-[(2S,4S)-4-(hydroxycarbamoyl)-1-(methoxymethoxy)-7-phenylheptan-2-yl]benzamide is COCOC[C@H](C[C@H](CCCc1ccccc1)C(=O)NO)NC(=O)c1ccc(C=Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[2-(4-chlorophenyl)ethenyl]-N-[(2S,4S)-4-(hydroxycarbamoyl)-1-(methoxymethoxy)-7-phenylheptan-2-yl]benzamide?
The InChIKey is GWAAOOPZZPHTID-YTMVLYRLSA-N. The full InChI is InChI=1S/C31H35ClN2O5/c1-38-22-39-21-29(20-27(31(36)34-37)9-5-8-23-6-3-2-4-7-23)33-30(35)26-16-12-24(13-17-26)10-11-25-14-18-28(32)19-15-25/h2-4,6-7,10-19,27,29,37H,5,8-9,20-22H2,1H3,(H,33,35)(H,34,36)/t27-,29-/m0/s1.
What are the key properties of 4-[2-(4-chlorophenyl)ethenyl]-N-[(2S,4S)-4-(hydroxycarbamoyl)-1-(methoxymethoxy)-7-phenylheptan-2-yl]benzamide?
4-[2-(4-chlorophenyl)ethenyl]-N-[(2S,4S)-4-(hydroxycarbamoyl)-1-(methoxymethoxy)-7-phenylheptan-2-yl]benzamide has a molecular weight of 551.08 g/mol, XLogP of 5.76, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)ethenyl]-N-[(2S,4S)-4-(hydroxycarbamoyl)-1-(methoxymethoxy)-7-phenylheptan-2-yl]benzamide is sourced from PubChem (CID 90805942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).