(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one

C16H13NO6 — CID 151360261

IUPAC(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cc([N+](=O)[O-])ccc2O)c(O)c1
InChIInChI=1S/C16H13NO6/c1-23-12-4-5-13(16(20)9-12)15(19)6-2-10-8-11(17(21)22)3-7-14(10)18/h2-9,18,20H,1H3/b6-2+
InChIKeyOOICIJNYNWKUGC-QHHAFSJGSA-N
MW315.28 g/mol
LogP2.91
Rot. Bonds5

About (E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one

(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one (PubChem CID 151360261) has the molecular formula C16H13NO6 and a molecular weight of 315.28 g/mol. Its IUPAC name is (E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one
PubChem CID151360261
Molecular FormulaC16H13NO6
Molecular Weight315.28 g/mol
Exact Mass315.07
IUPAC Name(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cc([N+](=O)[O-])ccc2O)c(O)c1
InChIInChI=1S/C16H13NO6/c1-23-12-4-5-13(16(20)9-12)15(19)6-2-10-8-11(17(21)22)3-7-14(10)18/h2-9,18,20H,1H3/b6-2+
InChIKeyOOICIJNYNWKUGC-QHHAFSJGSA-N
XLogP2.91
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(Z)-4-(2-hydroxy-5-nitrophenyl)but-3-en-2-one
CID 92531331
2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-4-nitrophenol
CID 118720095
(2-hydroxy-4-methoxyphenyl)-(4-nitrophenyl)methanone
CID 14241911
(E)-1-(2,4-dihydroxyphenyl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 10614151
3-(3,5-dimethoxyphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 74327076
4-[3-(2-chloro-5-nitrophenyl)prop-2-enoyl]-3-hydroxybenzoic acid
CID 154757882
(E)-3-(2-hydroxy-5-methoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 162624464
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 146223481
(E)-4-(2-hydroxy-4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 12741452
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxynaphthalen-1-yl)prop-2-en-1-one
CID 142740667
2-(2-hydroxy-4-methoxyphenyl)-5-nitrobenzoic acid
CID 102343962
2-[(2,4-dimethoxyphenyl)iminomethyl]-4-nitrophenol
CID 135595595

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one (CID 151360261) is (E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2cc([N+](=O)[O-])ccc2O)c(O)c1.
What is the InChIKey of (E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one?
The InChIKey is OOICIJNYNWKUGC-QHHAFSJGSA-N. The full InChI is InChI=1S/C16H13NO6/c1-23-12-4-5-13(16(20)9-12)15(19)6-2-10-8-11(17(21)22)3-7-14(10)18/h2-9,18,20H,1H3/b6-2+.
What are the key properties of (E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one?
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one has a molecular weight of 315.28 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 151360261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).