(4-hydroxy-3-methoxy-5-nitrophenyl)-(4-methylphenyl)methanone;(4-hydroxy-3-methoxyphenyl)-(4-methylphenyl)methanone

C30H27NO8 — CID 158639636

IUPAC(4-hydroxy-3-methoxy-5-nitrophenyl)-(4-methylphenyl)methanone;(4-hydroxy-3-methoxyphenyl)-(4-methylphenyl)methanone
SMILESCOc1cc(C(=O)c2ccc(C)cc2)cc([N+](=O)[O-])c1O.COc1cc(C(=O)c2ccc(C)cc2)ccc1O
InChIInChI=1S/C15H13NO5.C15H14O3/c1-9-3-5-10(6-4-9)14(17)11-7-12(16(19)20)15(18)13(8-11)21-2;1-10-3-5-11(6-4-10)15(17)12-7-8-13(16)14(9-12)18-2/h3-8,18H,1-2H3;3-9,16H,1-2H3
InChIKeyIAFFEBBKTKIAOW-UHFFFAOYSA-N
MW529.55 g/mol
LogP5.79
Rot. Bonds7

About (4-hydroxy-3-methoxy-5-nitrophenyl)-(4-methylphenyl)methanone;(4-hydroxy-3-methoxyphenyl)-(4-methylphenyl)methanone

(4-hydroxy-3-methoxy-5-nitrophenyl)-(4-methylphenyl)methanone;(4-hydroxy-3-methoxyphenyl)-(4-methylphenyl)methanone (PubChem CID 158639636) has the molecular formula C30H27NO8 and a molecular weight of 529.55 g/mol. Its IUPAC name is (4-hydroxy-3-methoxy-5-nitrophenyl)-(4-methylphenyl)methanone;(4-hydroxy-3-methoxyphenyl)-(4-methylphenyl)methanone.

Molecular Properties

Compound Name(4-hydroxy-3-methoxy-5-nitrophenyl)-(4-methylphenyl)methanone;(4-hydroxy-3-methoxyphenyl)-(4-methylphenyl)methanone
PubChem CID158639636
Molecular FormulaC30H27NO8
Molecular Weight529.55 g/mol
Exact Mass529.17
IUPAC Name(4-hydroxy-3-methoxy-5-nitrophenyl)-(4-methylphenyl)methanone;(4-hydroxy-3-methoxyphenyl)-(4-methylphenyl)methanone
SMILESCOc1cc(C(=O)c2ccc(C)cc2)cc([N+](=O)[O-])c1O.COc1cc(C(=O)c2ccc(C)cc2)ccc1O
InChIInChI=1S/C15H13NO5.C15H14O3/c1-9-3-5-10(6-4-9)14(17)11-7-12(16(19)20)15(18)13(8-11)21-2;1-10-3-5-11(6-4-10)15(17)12-7-8-13(16)14(9-12)18-2/h3-8,18H,1-2H3;3-9,16H,1-2H3
InChIKeyIAFFEBBKTKIAOW-UHFFFAOYSA-N
XLogP5.79
TPSA136.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.55
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

(4-hydroxy-3-methoxy-5-nitrophenyl)-(2-methylphenyl)methanone
CID 21458993
bis[2-(4-hydroxy-3-methoxy-5-nitrophenyl)-4-pyridinyl]methanone
CID 154492617
2-(4-hydroxy-3-methoxy-5-nitrobenzoyl)benzonitrile
CID 21459123
(2-chlorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone;(3-nitrophenyl)-phenylmethanone
CID 159253921
(4-chloro-3-nitrophenyl)-(4-methylphenyl)methanone
CID 838862
[4-(2-methoxy-4-methylphenoxy)-3-nitrophenyl]-phenylmethanone
CID 9112236
(2,4-dimethylphenyl)-(4-methoxy-3-nitrophenyl)methanone
CID 91678423
(3,4-dimethoxyphenyl)-(4-fluoro-3-nitrophenyl)methanone
CID 142658241
(3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone;(2-fluorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone
CID 158356325
propan-2-yl 2-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxoacetate
CID 21458955
2-methoxy-4-[(4-methylphenyl)iminomethyl]-6-nitrophenol
CID 135851114
disodium;[2-hydroxy-5-(4-methylbenzoyl)-3-nitrophenyl] 2,2,4-trimethyl-4-phosphonatohexanoate
CID 163303559

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3-methoxy-5-nitrophenyl)-(4-methylphenyl)methanone;(4-hydroxy-3-methoxyphenyl)-(4-methylphenyl)methanone?
The IUPAC name of (4-hydroxy-3-methoxy-5-nitrophenyl)-(4-methylphenyl)methanone;(4-hydroxy-3-methoxyphenyl)-(4-methylphenyl)methanone (CID 158639636) is (4-hydroxy-3-methoxy-5-nitrophenyl)-(4-methylphenyl)methanone;(4-hydroxy-3-methoxyphenyl)-(4-methylphenyl)methanone.
What is the SMILES notation for (4-hydroxy-3-methoxy-5-nitrophenyl)-(4-methylphenyl)methanone;(4-hydroxy-3-methoxyphenyl)-(4-methylphenyl)methanone?
The canonical SMILES for (4-hydroxy-3-methoxy-5-nitrophenyl)-(4-methylphenyl)methanone;(4-hydroxy-3-methoxyphenyl)-(4-methylphenyl)methanone is COc1cc(C(=O)c2ccc(C)cc2)cc([N+](=O)[O-])c1O.COc1cc(C(=O)c2ccc(C)cc2)ccc1O.
What is the InChIKey of (4-hydroxy-3-methoxy-5-nitrophenyl)-(4-methylphenyl)methanone;(4-hydroxy-3-methoxyphenyl)-(4-methylphenyl)methanone?
The InChIKey is IAFFEBBKTKIAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5.C15H14O3/c1-9-3-5-10(6-4-9)14(17)11-7-12(16(19)20)15(18)13(8-11)21-2;1-10-3-5-11(6-4-10)15(17)12-7-8-13(16)14(9-12)18-2/h3-8,18H,1-2H3;3-9,16H,1-2H3.
What are the key properties of (4-hydroxy-3-methoxy-5-nitrophenyl)-(4-methylphenyl)methanone;(4-hydroxy-3-methoxyphenyl)-(4-methylphenyl)methanone?
(4-hydroxy-3-methoxy-5-nitrophenyl)-(4-methylphenyl)methanone;(4-hydroxy-3-methoxyphenyl)-(4-methylphenyl)methanone has a molecular weight of 529.55 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3-methoxy-5-nitrophenyl)-(4-methylphenyl)methanone;(4-hydroxy-3-methoxyphenyl)-(4-methylphenyl)methanone is sourced from PubChem (CID 158639636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).