2-phenylethyl 3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoate

C17H15NO6 — CID 75073984

IUPAC2-phenylethyl 3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoate
SMILESO=C(C=Cc1cc(O)c(O)c([N+](=O)[O-])c1)OCCc1ccccc1
InChIInChI=1S/C17H15NO6/c19-15-11-13(10-14(17(15)21)18(22)23)6-7-16(20)24-9-8-12-4-2-1-3-5-12/h1-7,10-11,19,21H,8-9H2
InChIKeyWIKOXWOZNIRBTH-UHFFFAOYSA-N
MW329.31 g/mol
LogP2.81
Rot. Bonds6

About 2-phenylethyl 3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoate

2-phenylethyl 3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoate (PubChem CID 75073984) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is 2-phenylethyl 3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name2-phenylethyl 3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoate
PubChem CID75073984
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Name2-phenylethyl 3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoate
SMILESO=C(C=Cc1cc(O)c(O)c([N+](=O)[O-])c1)OCCc1ccccc1
InChIInChI=1S/C17H15NO6/c19-15-11-13(10-14(17(15)21)18(22)23)6-7-16(20)24-9-8-12-4-2-1-3-5-12/h1-7,10-11,19,21H,8-9H2
InChIKeyWIKOXWOZNIRBTH-UHFFFAOYSA-N
XLogP2.81
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid
CID 10105070
3-[2-[3-(3,4,5-trihydroxyphenyl)prop-2-enoyloxy]ethyl]benzoic acid
CID 123218173
3-[2-[(E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]oxyethyl]benzoic acid
CID 72545181
(E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 18990388
2-phenylethyl (E)-3-naphthalen-2-ylprop-2-enoate
CID 138558211
propyl 2-hydroxy-3-nitro-5-(3-oxo-3-propoxyprop-1-enyl)benzoate
CID 165350703
2-phenylethyl (E)-3-(2,4-dihydroxyphenyl)prop-2-enoate
CID 102321719
(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-phenylbutanoic acid;2-phenylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 175919948
2-(4-chlorophenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 134155491
2-phenylethyl (Z)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 92531543
2-(4-hydroxy-3-methylphenyl)ethyl (Z)-3-phenylprop-2-enoate
CID 165006275
2-phenylethyl 3-(3,5-dimethoxy-4-propan-2-ylphenyl)prop-2-enoate
CID 75164827

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoate?
The IUPAC name of 2-phenylethyl 3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoate (CID 75073984) is 2-phenylethyl 3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoate.
What is the SMILES notation for 2-phenylethyl 3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoate?
The canonical SMILES for 2-phenylethyl 3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoate is O=C(C=Cc1cc(O)c(O)c([N+](=O)[O-])c1)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoate?
The InChIKey is WIKOXWOZNIRBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO6/c19-15-11-13(10-14(17(15)21)18(22)23)6-7-16(20)24-9-8-12-4-2-1-3-5-12/h1-7,10-11,19,21H,8-9H2.
What are the key properties of 2-phenylethyl 3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoate?
2-phenylethyl 3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoate has a molecular weight of 329.31 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 75073984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).