methyl (E)-2-hydroxy-2-[(4-nitrophenyl)methyl]-4-phenylbut-3-enoate

C18H17NO5 — CID 177496324

IUPACmethyl (E)-2-hydroxy-2-[(4-nitrophenyl)methyl]-4-phenylbut-3-enoate
SMILESCOC(=O)C(O)(/C=C/c1ccccc1)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17NO5/c1-24-17(20)18(21,12-11-14-5-3-2-4-6-14)13-15-7-9-16(10-8-15)19(22)23/h2-12,21H,13H2,1H3/b12-11+
InChIKeyDNELHMSAATVLGS-VAWYXSNFSA-N
MW327.34 g/mol
LogP2.75
Rot. Bonds6

About methyl (E)-2-hydroxy-2-[(4-nitrophenyl)methyl]-4-phenylbut-3-enoate

methyl (E)-2-hydroxy-2-[(4-nitrophenyl)methyl]-4-phenylbut-3-enoate (PubChem CID 177496324) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is methyl (E)-2-hydroxy-2-[(4-nitrophenyl)methyl]-4-phenylbut-3-enoate.

Molecular Properties

Compound Namemethyl (E)-2-hydroxy-2-[(4-nitrophenyl)methyl]-4-phenylbut-3-enoate
PubChem CID177496324
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Namemethyl (E)-2-hydroxy-2-[(4-nitrophenyl)methyl]-4-phenylbut-3-enoate
SMILESCOC(=O)C(O)(/C=C/c1ccccc1)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17NO5/c1-24-17(20)18(21,12-11-14-5-3-2-4-6-14)13-15-7-9-16(10-8-15)19(22)23/h2-12,21H,13H2,1H3/b12-11+
InChIKeyDNELHMSAATVLGS-VAWYXSNFSA-N
XLogP2.75
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (E,2R)-2-hydroxy-2-[[2-(4-methylphenyl)-1,3-oxazol-5-yl]methyl]-4-phenylbut-3-enoate
CID 122373661
(4-nitrophenyl)methyl 4-[(E)-2-phenylethenyl]benzoate
CID 50888339
methyl 2-(N-(4-nitrophenyl)anilino)acetate
CID 54362794
2-ethoxy-2-hydroxy-3-(4-nitrophenyl)propanoic acid
CID 150810967
2-cyclopropyl-2-methyl-3-(4-nitrophenyl)propanoic acid
CID 83154447
1-nitro-4-[[(E)-3-phenylprop-2-enoxy]methyl]benzene
CID 10858524
2-(4-nitrophenyl)-N-[(E)-2-phenylethenyl]ethanamine
CID 175678734
2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(4-nitrophenyl)methyl]-3-oxopropanoic acid
CID 70416180
5-(4-nitrophenyl)-N-[4-[(E)-2-phenylethenyl]phenyl]furan-2-carboxamide
CID 6129980
tert-butyl N-[2-methyl-1-(4-nitrophenyl)propan-2-yl]carbamate
CID 22981071
methyl 2-[2-(4-nitrophenyl)acetyl]benzoate
CID 71393749
methyl 4-[2-(4-aminophenyl)ethyl]benzoate;methyl 4-[(E)-2-(4-nitrophenyl)ethenyl]benzoate
CID 158867774

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-hydroxy-2-[(4-nitrophenyl)methyl]-4-phenylbut-3-enoate?
The IUPAC name of methyl (E)-2-hydroxy-2-[(4-nitrophenyl)methyl]-4-phenylbut-3-enoate (CID 177496324) is methyl (E)-2-hydroxy-2-[(4-nitrophenyl)methyl]-4-phenylbut-3-enoate.
What is the SMILES notation for methyl (E)-2-hydroxy-2-[(4-nitrophenyl)methyl]-4-phenylbut-3-enoate?
The canonical SMILES for methyl (E)-2-hydroxy-2-[(4-nitrophenyl)methyl]-4-phenylbut-3-enoate is COC(=O)C(O)(/C=C/c1ccccc1)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (E)-2-hydroxy-2-[(4-nitrophenyl)methyl]-4-phenylbut-3-enoate?
The InChIKey is DNELHMSAATVLGS-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H17NO5/c1-24-17(20)18(21,12-11-14-5-3-2-4-6-14)13-15-7-9-16(10-8-15)19(22)23/h2-12,21H,13H2,1H3/b12-11+.
What are the key properties of methyl (E)-2-hydroxy-2-[(4-nitrophenyl)methyl]-4-phenylbut-3-enoate?
methyl (E)-2-hydroxy-2-[(4-nitrophenyl)methyl]-4-phenylbut-3-enoate has a molecular weight of 327.34 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-hydroxy-2-[(4-nitrophenyl)methyl]-4-phenylbut-3-enoate is sourced from PubChem (CID 177496324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).