[4-[3,6-dihydroxy-2-[(2-methoxy-5-nitrophenoxy)methyl]-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] pyridine-3-carboxylate

C30H32N2O9 — CID 67177059

IUPAC[4-[3,6-dihydroxy-2-[(2-methoxy-5-nitrophenoxy)methyl]-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] pyridine-3-carboxylate
SMILESCOc1ccc([N+](=O)[O-])cc1OCC1=C(c2ccc(OC(=O)c3cccnc3)cc2OC)C(O)C(C)(C)CC1(C)O
InChIInChI=1S/C30H32N2O9/c1-29(2)17-30(3,35)22(16-40-25-13-19(32(36)37)8-11-23(25)38-4)26(27(29)33)21-10-9-20(14-24(21)39-5)41-28(34)18-7-6-12-31-15-18/h6-15,27,33,35H,16-17H2,1-5H3
InChIKeyOKFCUUJJTALJBZ-UHFFFAOYSA-N
MW564.59 g/mol
LogP4.60
Rot. Bonds9

About [4-[3,6-dihydroxy-2-[(2-methoxy-5-nitrophenoxy)methyl]-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] pyridine-3-carboxylate

[4-[3,6-dihydroxy-2-[(2-methoxy-5-nitrophenoxy)methyl]-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] pyridine-3-carboxylate (PubChem CID 67177059) has the molecular formula C30H32N2O9 and a molecular weight of 564.59 g/mol. Its IUPAC name is [4-[3,6-dihydroxy-2-[(2-methoxy-5-nitrophenoxy)methyl]-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-[3,6-dihydroxy-2-[(2-methoxy-5-nitrophenoxy)methyl]-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] pyridine-3-carboxylate
PubChem CID67177059
Molecular FormulaC30H32N2O9
Molecular Weight564.59 g/mol
Exact Mass564.21
IUPAC Name[4-[3,6-dihydroxy-2-[(2-methoxy-5-nitrophenoxy)methyl]-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] pyridine-3-carboxylate
SMILESCOc1ccc([N+](=O)[O-])cc1OCC1=C(c2ccc(OC(=O)c3cccnc3)cc2OC)C(O)C(C)(C)CC1(C)O
InChIInChI=1S/C30H32N2O9/c1-29(2)17-30(3,35)22(16-40-25-13-19(32(36)37)8-11-23(25)38-4)26(27(29)33)21-10-9-20(14-24(21)39-5)41-28(34)18-7-6-12-31-15-18/h6-15,27,33,35H,16-17H2,1-5H3
InChIKeyOKFCUUJJTALJBZ-UHFFFAOYSA-N
XLogP4.60
TPSA150.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.59
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[3,6-dihydroxy-2-[(2-methoxy-5-nitrophenoxy)methyl]-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] pyridine-3-carboxylate with MolForge

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Related Compounds

[3-methoxy-4-[5-[(2-methoxy-5-nitrophenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] pyridine-3-carboxylate
CID 25227051
(3-nitrophenyl) pyridine-3-carboxylate;hydrochloride
CID 158035461
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 9413357
[3-methoxy-4-[5-[(2-methoxy-5-nitrophenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 4-chlorobenzoate
CID 58505031
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] pyridine-3-carboxylate;molecular hydrogen
CID 143777202
[3-methoxy-4-[5-[(2-methoxy-5-nitrophenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] 1,3-thiazole-4-carboxylate
CID 25227052
(3,5-dinitrophenyl)methyl pyridine-3-carboxylate
CID 88940674
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 3-nitrobenzoate
CID 25008835
(2-methoxy-5-nitrophenyl) 3,5-difluorobenzoate
CID 8908156
1-cyclopentyl-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 115648605
2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931860
1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 8608308

Frequently Asked Questions

What is the IUPAC name of [4-[3,6-dihydroxy-2-[(2-methoxy-5-nitrophenoxy)methyl]-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] pyridine-3-carboxylate?
The IUPAC name of [4-[3,6-dihydroxy-2-[(2-methoxy-5-nitrophenoxy)methyl]-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] pyridine-3-carboxylate (CID 67177059) is [4-[3,6-dihydroxy-2-[(2-methoxy-5-nitrophenoxy)methyl]-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] pyridine-3-carboxylate.
What is the SMILES notation for [4-[3,6-dihydroxy-2-[(2-methoxy-5-nitrophenoxy)methyl]-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] pyridine-3-carboxylate?
The canonical SMILES for [4-[3,6-dihydroxy-2-[(2-methoxy-5-nitrophenoxy)methyl]-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] pyridine-3-carboxylate is COc1ccc([N+](=O)[O-])cc1OCC1=C(c2ccc(OC(=O)c3cccnc3)cc2OC)C(O)C(C)(C)CC1(C)O.
What is the InChIKey of [4-[3,6-dihydroxy-2-[(2-methoxy-5-nitrophenoxy)methyl]-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] pyridine-3-carboxylate?
The InChIKey is OKFCUUJJTALJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O9/c1-29(2)17-30(3,35)22(16-40-25-13-19(32(36)37)8-11-23(25)38-4)26(27(29)33)21-10-9-20(14-24(21)39-5)41-28(34)18-7-6-12-31-15-18/h6-15,27,33,35H,16-17H2,1-5H3.
What are the key properties of [4-[3,6-dihydroxy-2-[(2-methoxy-5-nitrophenoxy)methyl]-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] pyridine-3-carboxylate?
[4-[3,6-dihydroxy-2-[(2-methoxy-5-nitrophenoxy)methyl]-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] pyridine-3-carboxylate has a molecular weight of 564.59 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,6-dihydroxy-2-[(2-methoxy-5-nitrophenoxy)methyl]-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] pyridine-3-carboxylate is sourced from PubChem (CID 67177059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).