1-[4-hydroxy-3-[(E)-2-nitroethenyl]phenyl]propan-2-one;2-hydroxy-5-(2-oxopropyl)benzaldehyde;1-(4-hydroxyphenyl)propan-2-one

C30H31NO9 — CID 161017642

IUPAC1-[4-hydroxy-3-[(E)-2-nitroethenyl]phenyl]propan-2-one;2-hydroxy-5-(2-oxopropyl)benzaldehyde;1-(4-hydroxyphenyl)propan-2-one
SMILESCC(=O)Cc1ccc(O)c(/C=C/[N+](=O)[O-])c1.CC(=O)Cc1ccc(O)c(C=O)c1.CC(=O)Cc1ccc(O)cc1
InChIInChI=1S/C11H11NO4.C10H10O3.C9H10O2/c1-8(13)6-9-2-3-11(14)10(7-9)4-5-12(15)16;1-7(12)4-8-2-3-10(13)9(5-8)6-11;1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,14H,6H2,1H3;2-3,5-6,13H,4H2,1H3;2-5,11H,6H2,1H3/b5-4+;;
InChIKeyTXXYGJSPQWLAEH-SFKRKKMESA-N
MW549.58 g/mol
LogP4.63
Rot. Bonds9

About 1-[4-hydroxy-3-[(E)-2-nitroethenyl]phenyl]propan-2-one;2-hydroxy-5-(2-oxopropyl)benzaldehyde;1-(4-hydroxyphenyl)propan-2-one

1-[4-hydroxy-3-[(E)-2-nitroethenyl]phenyl]propan-2-one;2-hydroxy-5-(2-oxopropyl)benzaldehyde;1-(4-hydroxyphenyl)propan-2-one (PubChem CID 161017642) has the molecular formula C30H31NO9 and a molecular weight of 549.58 g/mol. Its IUPAC name is 1-[4-hydroxy-3-[(E)-2-nitroethenyl]phenyl]propan-2-one;2-hydroxy-5-(2-oxopropyl)benzaldehyde;1-(4-hydroxyphenyl)propan-2-one.

Molecular Properties

Compound Name1-[4-hydroxy-3-[(E)-2-nitroethenyl]phenyl]propan-2-one;2-hydroxy-5-(2-oxopropyl)benzaldehyde;1-(4-hydroxyphenyl)propan-2-one
PubChem CID161017642
Molecular FormulaC30H31NO9
Molecular Weight549.58 g/mol
Exact Mass549.20
IUPAC Name1-[4-hydroxy-3-[(E)-2-nitroethenyl]phenyl]propan-2-one;2-hydroxy-5-(2-oxopropyl)benzaldehyde;1-(4-hydroxyphenyl)propan-2-one
SMILESCC(=O)Cc1ccc(O)c(/C=C/[N+](=O)[O-])c1.CC(=O)Cc1ccc(O)c(C=O)c1.CC(=O)Cc1ccc(O)cc1
InChIInChI=1S/C11H11NO4.C10H10O3.C9H10O2/c1-8(13)6-9-2-3-11(14)10(7-9)4-5-12(15)16;1-7(12)4-8-2-3-10(13)9(5-8)6-11;1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,14H,6H2,1H3;2-3,5-6,13H,4H2,1H3;2-5,11H,6H2,1H3/b5-4+;;
InChIKeyTXXYGJSPQWLAEH-SFKRKKMESA-N
XLogP4.63
TPSA172.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.58
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 1-[4-hydroxy-3-[(E)-2-nitroethenyl]phenyl]propan-2-one;2-hydroxy-5-(2-oxopropyl)benzaldehyde;1-(4-hydroxyphenyl)propan-2-one?
The IUPAC name of 1-[4-hydroxy-3-[(E)-2-nitroethenyl]phenyl]propan-2-one;2-hydroxy-5-(2-oxopropyl)benzaldehyde;1-(4-hydroxyphenyl)propan-2-one (CID 161017642) is 1-[4-hydroxy-3-[(E)-2-nitroethenyl]phenyl]propan-2-one;2-hydroxy-5-(2-oxopropyl)benzaldehyde;1-(4-hydroxyphenyl)propan-2-one.
What is the SMILES notation for 1-[4-hydroxy-3-[(E)-2-nitroethenyl]phenyl]propan-2-one;2-hydroxy-5-(2-oxopropyl)benzaldehyde;1-(4-hydroxyphenyl)propan-2-one?
The canonical SMILES for 1-[4-hydroxy-3-[(E)-2-nitroethenyl]phenyl]propan-2-one;2-hydroxy-5-(2-oxopropyl)benzaldehyde;1-(4-hydroxyphenyl)propan-2-one is CC(=O)Cc1ccc(O)c(/C=C/[N+](=O)[O-])c1.CC(=O)Cc1ccc(O)c(C=O)c1.CC(=O)Cc1ccc(O)cc1.
What is the InChIKey of 1-[4-hydroxy-3-[(E)-2-nitroethenyl]phenyl]propan-2-one;2-hydroxy-5-(2-oxopropyl)benzaldehyde;1-(4-hydroxyphenyl)propan-2-one?
The InChIKey is TXXYGJSPQWLAEH-SFKRKKMESA-N. The full InChI is InChI=1S/C11H11NO4.C10H10O3.C9H10O2/c1-8(13)6-9-2-3-11(14)10(7-9)4-5-12(15)16;1-7(12)4-8-2-3-10(13)9(5-8)6-11;1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,14H,6H2,1H3;2-3,5-6,13H,4H2,1H3;2-5,11H,6H2,1H3/b5-4+;;.
What are the key properties of 1-[4-hydroxy-3-[(E)-2-nitroethenyl]phenyl]propan-2-one;2-hydroxy-5-(2-oxopropyl)benzaldehyde;1-(4-hydroxyphenyl)propan-2-one?
1-[4-hydroxy-3-[(E)-2-nitroethenyl]phenyl]propan-2-one;2-hydroxy-5-(2-oxopropyl)benzaldehyde;1-(4-hydroxyphenyl)propan-2-one has a molecular weight of 549.58 g/mol, XLogP of 4.63, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-3-[(E)-2-nitroethenyl]phenyl]propan-2-one;2-hydroxy-5-(2-oxopropyl)benzaldehyde;1-(4-hydroxyphenyl)propan-2-one is sourced from PubChem (CID 161017642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).