phenyl 2-[(R)-hydroxy-(4-nitrophenyl)methyl]prop-2-enoate

C16H13NO5 — CID 102523169

IUPACphenyl 2-[(R)-hydroxy-(4-nitrophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)Oc1ccccc1)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13NO5/c1-11(16(19)22-14-5-3-2-4-6-14)15(18)12-7-9-13(10-8-12)17(20)21/h2-10,15,18H,1H2/t15-/m0/s1
InChIKeyJGDQACSKNKTKLQ-HNNXBMFYSA-N
MW299.28 g/mol
LogP2.79
Rot. Bonds5

About phenyl 2-[(R)-hydroxy-(4-nitrophenyl)methyl]prop-2-enoate

phenyl 2-[(R)-hydroxy-(4-nitrophenyl)methyl]prop-2-enoate (PubChem CID 102523169) has the molecular formula C16H13NO5 and a molecular weight of 299.28 g/mol. Its IUPAC name is phenyl 2-[(R)-hydroxy-(4-nitrophenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Namephenyl 2-[(R)-hydroxy-(4-nitrophenyl)methyl]prop-2-enoate
PubChem CID102523169
Molecular FormulaC16H13NO5
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Namephenyl 2-[(R)-hydroxy-(4-nitrophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)Oc1ccccc1)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13NO5/c1-11(16(19)22-14-5-3-2-4-6-14)15(18)12-7-9-13(10-8-12)17(20)21/h2-10,15,18H,1H2/t15-/m0/s1
InChIKeyJGDQACSKNKTKLQ-HNNXBMFYSA-N
XLogP2.79
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate
CID 15524888
3-[hydroxy-(4-nitrophenyl)methyl]but-3-en-2-one
CID 11138668
2-[hydroxy-(4-nitrophenyl)methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one
CID 11209678
2-(benzenesulfonyl)-1-(4-nitrophenyl)prop-2-en-1-ol
CID 10892528
(S)-(4-nitrophenyl)-phenylmethanol
CID 15555304
methyl 2-[benzamido-(4-nitrophenyl)methyl]prop-2-enoate
CID 101412888
(4-nitrophenyl) 2-bromo-2-phenylacetate
CID 174215654
[(4-nitrophenyl)-phenylmethoxy] hydrogen carbonate
CID 19760090
phenyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765455
sodium (4-nitrophenyl) carbonate
CID 172808838
tert-butyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate
CID 101468909
1-(4-nitrophenoxy)-3-phenoxypropan-2-ol
CID 10493641

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[(R)-hydroxy-(4-nitrophenyl)methyl]prop-2-enoate?
The IUPAC name of phenyl 2-[(R)-hydroxy-(4-nitrophenyl)methyl]prop-2-enoate (CID 102523169) is phenyl 2-[(R)-hydroxy-(4-nitrophenyl)methyl]prop-2-enoate.
What is the SMILES notation for phenyl 2-[(R)-hydroxy-(4-nitrophenyl)methyl]prop-2-enoate?
The canonical SMILES for phenyl 2-[(R)-hydroxy-(4-nitrophenyl)methyl]prop-2-enoate is C=C(C(=O)Oc1ccccc1)[C@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of phenyl 2-[(R)-hydroxy-(4-nitrophenyl)methyl]prop-2-enoate?
The InChIKey is JGDQACSKNKTKLQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H13NO5/c1-11(16(19)22-14-5-3-2-4-6-14)15(18)12-7-9-13(10-8-12)17(20)21/h2-10,15,18H,1H2/t15-/m0/s1.
What are the key properties of phenyl 2-[(R)-hydroxy-(4-nitrophenyl)methyl]prop-2-enoate?
phenyl 2-[(R)-hydroxy-(4-nitrophenyl)methyl]prop-2-enoate has a molecular weight of 299.28 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[(R)-hydroxy-(4-nitrophenyl)methyl]prop-2-enoate is sourced from PubChem (CID 102523169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).