1-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-8-hydroxy-10H-anthracen-9-one

C23H19NO7 — CID 164874654

IUPAC1-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-8-hydroxy-10H-anthracen-9-one
SMILESCOc1cc(COc2cccc3c2C(=O)c2c(O)cccc2C3)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C23H19NO7/c1-29-19-10-15(16(24(27)28)11-20(19)30-2)12-31-18-8-4-6-14-9-13-5-3-7-17(25)21(13)23(26)22(14)18/h3-8,10-11,25H,9,12H2,1-2H3
InChIKeyPKANEHXWEKFEDX-UHFFFAOYSA-N
MW421.41 g/mol
LogP4.03
Rot. Bonds6

About 1-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-8-hydroxy-10H-anthracen-9-one

1-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-8-hydroxy-10H-anthracen-9-one (PubChem CID 164874654) has the molecular formula C23H19NO7 and a molecular weight of 421.41 g/mol. Its IUPAC name is 1-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-8-hydroxy-10H-anthracen-9-one.

Molecular Properties

Compound Name1-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-8-hydroxy-10H-anthracen-9-one
PubChem CID164874654
Molecular FormulaC23H19NO7
Molecular Weight421.41 g/mol
Exact Mass421.12
IUPAC Name1-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-8-hydroxy-10H-anthracen-9-one
SMILESCOc1cc(COc2cccc3c2C(=O)c2c(O)cccc2C3)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C23H19NO7/c1-29-19-10-15(16(24(27)28)11-20(19)30-2)12-31-18-8-4-6-14-9-13-5-3-7-17(25)21(13)23(26)22(14)18/h3-8,10-11,25H,9,12H2,1-2H3
InChIKeyPKANEHXWEKFEDX-UHFFFAOYSA-N
XLogP4.03
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-8-hydroxy-10H-anthracen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]aniline
CID 69123637
sodium (4,5-dimethoxy-2-nitrophenyl)methoxymethanone
CID 155726894
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-3-methylbutan-2-one
CID 59707797
2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]thiophene
CID 43311798
1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one
CID 83008688
(4,5-dimethoxy-2-nitrophenyl)methyl carbamoperoxoate
CID 155576632
bis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane
CID 160819658
(4,5-dimethoxy-2-nitrophenyl)methoxy-N,N-di(propan-2-yl)phosphonamidous acid
CID 70979475
3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2H-furan-5-one
CID 129207141
(4-ethoxy-5-methoxy-2-nitrophenyl)methanol
CID 43311689
potassium 3-[2-methoxy-4-[[2-methoxy-5-[(E)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]phenoxy]methyl]-5-nitrophenoxy]propanoate
CID 158026644

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-8-hydroxy-10H-anthracen-9-one?
The IUPAC name of 1-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-8-hydroxy-10H-anthracen-9-one (CID 164874654) is 1-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-8-hydroxy-10H-anthracen-9-one.
What is the SMILES notation for 1-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-8-hydroxy-10H-anthracen-9-one?
The canonical SMILES for 1-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-8-hydroxy-10H-anthracen-9-one is COc1cc(COc2cccc3c2C(=O)c2c(O)cccc2C3)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 1-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-8-hydroxy-10H-anthracen-9-one?
The InChIKey is PKANEHXWEKFEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO7/c1-29-19-10-15(16(24(27)28)11-20(19)30-2)12-31-18-8-4-6-14-9-13-5-3-7-17(25)21(13)23(26)22(14)18/h3-8,10-11,25H,9,12H2,1-2H3.
What are the key properties of 1-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-8-hydroxy-10H-anthracen-9-one?
1-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-8-hydroxy-10H-anthracen-9-one has a molecular weight of 421.41 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-8-hydroxy-10H-anthracen-9-one is sourced from PubChem (CID 164874654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).