1-(3-methoxy-5-nitro-4-propoxyphenyl)-1-(3,4,5-trimethoxyphenyl)butane-1,4-diol

C23H31NO9 — CID 67794406

IUPAC1-(3-methoxy-5-nitro-4-propoxyphenyl)-1-(3,4,5-trimethoxyphenyl)butane-1,4-diol
SMILESCCCOc1c(OC)cc(C(O)(CCCO)c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H31NO9/c1-6-10-33-21-17(24(27)28)11-15(12-18(21)29-2)23(26,8-7-9-25)16-13-19(30-3)22(32-5)20(14-16)31-4/h11-14,25-26H,6-10H2,1-5H3
InChIKeyAKKNLDNGLCRSGF-UHFFFAOYSA-N
MW465.50 g/mol
LogP3.43
Rot. Bonds13

About 1-(3-methoxy-5-nitro-4-propoxyphenyl)-1-(3,4,5-trimethoxyphenyl)butane-1,4-diol

1-(3-methoxy-5-nitro-4-propoxyphenyl)-1-(3,4,5-trimethoxyphenyl)butane-1,4-diol (PubChem CID 67794406) has the molecular formula C23H31NO9 and a molecular weight of 465.50 g/mol. Its IUPAC name is 1-(3-methoxy-5-nitro-4-propoxyphenyl)-1-(3,4,5-trimethoxyphenyl)butane-1,4-diol.

Molecular Properties

Compound Name1-(3-methoxy-5-nitro-4-propoxyphenyl)-1-(3,4,5-trimethoxyphenyl)butane-1,4-diol
PubChem CID67794406
Molecular FormulaC23H31NO9
Molecular Weight465.50 g/mol
Exact Mass465.20
IUPAC Name1-(3-methoxy-5-nitro-4-propoxyphenyl)-1-(3,4,5-trimethoxyphenyl)butane-1,4-diol
SMILESCCCOc1c(OC)cc(C(O)(CCCO)c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H31NO9/c1-6-10-33-21-17(24(27)28)11-15(12-18(21)29-2)23(26,8-7-9-25)16-13-19(30-3)22(32-5)20(14-16)31-4/h11-14,25-26H,6-10H2,1-5H3
InChIKeyAKKNLDNGLCRSGF-UHFFFAOYSA-N
XLogP3.43
TPSA129.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

2-(3,4-dimethoxy-5-nitrophenyl)propan-2-ol
CID 116987734
(2S,5S)-2-(3-methoxy-5-nitro-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane
CID 15390178
4-(3-methoxy-5-nitro-4-propoxyphenyl)butan-2-amine
CID 112720244
N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841926
5-tert-butyl-3-nitro-2-propoxybenzonitrile
CID 100586417
5-tert-butyl-2-methoxy-3-nitrophenol
CID 118168089
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110504876
2-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]guanidine
CID 110537469
1-(4-ethoxy-3-methoxy-5-nitrophenyl)propan-1-one
CID 112720297
2-(3-methoxy-5-nitro-4-propoxyphenyl)-5,6-dimethyl-1H-benzimidazole
CID 110535460
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3,4-dimethylaniline
CID 110505013
(3E)-3-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 110536844

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-5-nitro-4-propoxyphenyl)-1-(3,4,5-trimethoxyphenyl)butane-1,4-diol?
The IUPAC name of 1-(3-methoxy-5-nitro-4-propoxyphenyl)-1-(3,4,5-trimethoxyphenyl)butane-1,4-diol (CID 67794406) is 1-(3-methoxy-5-nitro-4-propoxyphenyl)-1-(3,4,5-trimethoxyphenyl)butane-1,4-diol.
What is the SMILES notation for 1-(3-methoxy-5-nitro-4-propoxyphenyl)-1-(3,4,5-trimethoxyphenyl)butane-1,4-diol?
The canonical SMILES for 1-(3-methoxy-5-nitro-4-propoxyphenyl)-1-(3,4,5-trimethoxyphenyl)butane-1,4-diol is CCCOc1c(OC)cc(C(O)(CCCO)c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(3-methoxy-5-nitro-4-propoxyphenyl)-1-(3,4,5-trimethoxyphenyl)butane-1,4-diol?
The InChIKey is AKKNLDNGLCRSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO9/c1-6-10-33-21-17(24(27)28)11-15(12-18(21)29-2)23(26,8-7-9-25)16-13-19(30-3)22(32-5)20(14-16)31-4/h11-14,25-26H,6-10H2,1-5H3.
What are the key properties of 1-(3-methoxy-5-nitro-4-propoxyphenyl)-1-(3,4,5-trimethoxyphenyl)butane-1,4-diol?
1-(3-methoxy-5-nitro-4-propoxyphenyl)-1-(3,4,5-trimethoxyphenyl)butane-1,4-diol has a molecular weight of 465.50 g/mol, XLogP of 3.43, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-5-nitro-4-propoxyphenyl)-1-(3,4,5-trimethoxyphenyl)butane-1,4-diol is sourced from PubChem (CID 67794406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).