1-(4-fluoro-3-nitrophenyl)-7-(4-methoxy-3-propan-2-yloxyphenyl)heptan-3-ol

C23H30FNO5 — CID 10550008

IUPAC1-(4-fluoro-3-nitrophenyl)-7-(4-methoxy-3-propan-2-yloxyphenyl)heptan-3-ol
SMILESCOc1ccc(CCCCC(O)CCc2ccc(F)c([N+](=O)[O-])c2)cc1OC(C)C
InChIInChI=1S/C23H30FNO5/c1-16(2)30-23-15-17(10-13-22(23)29-3)6-4-5-7-19(26)11-8-18-9-12-20(24)21(14-18)25(27)28/h9-10,12-16,19,26H,4-8,11H2,1-3H3
InChIKeyZPJLYGMYKAIDPP-UHFFFAOYSA-N
MW419.49 g/mol
LogP5.24
Rot. Bonds12

About 1-(4-fluoro-3-nitrophenyl)-7-(4-methoxy-3-propan-2-yloxyphenyl)heptan-3-ol

1-(4-fluoro-3-nitrophenyl)-7-(4-methoxy-3-propan-2-yloxyphenyl)heptan-3-ol (PubChem CID 10550008) has the molecular formula C23H30FNO5 and a molecular weight of 419.49 g/mol. Its IUPAC name is 1-(4-fluoro-3-nitrophenyl)-7-(4-methoxy-3-propan-2-yloxyphenyl)heptan-3-ol.

Molecular Properties

Compound Name1-(4-fluoro-3-nitrophenyl)-7-(4-methoxy-3-propan-2-yloxyphenyl)heptan-3-ol
PubChem CID10550008
Molecular FormulaC23H30FNO5
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Name1-(4-fluoro-3-nitrophenyl)-7-(4-methoxy-3-propan-2-yloxyphenyl)heptan-3-ol
SMILESCOc1ccc(CCCCC(O)CCc2ccc(F)c([N+](=O)[O-])c2)cc1OC(C)C
InChIInChI=1S/C23H30FNO5/c1-16(2)30-23-15-17(10-13-22(23)29-3)6-4-5-7-19(26)11-8-18-9-12-20(24)21(14-18)25(27)28/h9-10,12-16,19,26H,4-8,11H2,1-3H3
InChIKeyZPJLYGMYKAIDPP-UHFFFAOYSA-N
XLogP5.24
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.49
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

ethyl 2-[3-(4-fluoro-3-nitrophenyl)propyl]-5-(4-methoxy-3-propan-2-yloxyphenyl)-3-oxopentanoate
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2-methoxy-4-(4-methylpentyl)-1-nitrobenzene
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(3-nitro-4-propan-2-yloxyphenyl)methanol
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4-(4-methoxy-3-propan-2-yloxyphenyl)-2-oxobutanoic acid
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2-(4-fluoro-3-nitrophenyl)ethanol
CID 11252405
5-[2-[2-[2-[2-(4-fluoro-3-nitrophenyl)ethyl]-4-methoxyphenyl]-5-methoxyphenyl]ethyl]-2-methoxyphenol
CID 122368998
4-(bromomethyl)-2-nitro-1-propan-2-yloxybenzene
CID 43141644
(3,4-dimethoxyphenyl)-(4-fluoro-3-nitrophenyl)methanone
CID 142658241
4-(3,4-dimethoxyphenyl)-1-methoxybutan-2-ol
CID 79422604
1,2-dimethoxy-4-(3-nitropropyl)benzene
CID 25270254
2-(4-fluoro-3-nitrophenyl)ethanamine;hydrochloride
CID 178200982

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-nitrophenyl)-7-(4-methoxy-3-propan-2-yloxyphenyl)heptan-3-ol?
The IUPAC name of 1-(4-fluoro-3-nitrophenyl)-7-(4-methoxy-3-propan-2-yloxyphenyl)heptan-3-ol (CID 10550008) is 1-(4-fluoro-3-nitrophenyl)-7-(4-methoxy-3-propan-2-yloxyphenyl)heptan-3-ol.
What is the SMILES notation for 1-(4-fluoro-3-nitrophenyl)-7-(4-methoxy-3-propan-2-yloxyphenyl)heptan-3-ol?
The canonical SMILES for 1-(4-fluoro-3-nitrophenyl)-7-(4-methoxy-3-propan-2-yloxyphenyl)heptan-3-ol is COc1ccc(CCCCC(O)CCc2ccc(F)c([N+](=O)[O-])c2)cc1OC(C)C.
What is the InChIKey of 1-(4-fluoro-3-nitrophenyl)-7-(4-methoxy-3-propan-2-yloxyphenyl)heptan-3-ol?
The InChIKey is ZPJLYGMYKAIDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FNO5/c1-16(2)30-23-15-17(10-13-22(23)29-3)6-4-5-7-19(26)11-8-18-9-12-20(24)21(14-18)25(27)28/h9-10,12-16,19,26H,4-8,11H2,1-3H3.
What are the key properties of 1-(4-fluoro-3-nitrophenyl)-7-(4-methoxy-3-propan-2-yloxyphenyl)heptan-3-ol?
1-(4-fluoro-3-nitrophenyl)-7-(4-methoxy-3-propan-2-yloxyphenyl)heptan-3-ol has a molecular weight of 419.49 g/mol, XLogP of 5.24, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-nitrophenyl)-7-(4-methoxy-3-propan-2-yloxyphenyl)heptan-3-ol is sourced from PubChem (CID 10550008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).