(3S)-3-(5-fluoro-2-nitrophenoxy)-1,2,3,4-tetrahydrochrysene

C24H18FNO3 — CID 174680720

IUPAC(3S)-3-(5-fluoro-2-nitrophenoxy)-1,2,3,4-tetrahydrochrysene
SMILESO=[N+]([O-])c1ccc(F)cc1O[C@H]1CCc2ccc3c(ccc4ccccc43)c2C1
InChIInChI=1S/C24H18FNO3/c25-17-8-12-23(26(27)28)24(13-17)29-18-9-5-16-7-10-20-19-4-2-1-3-15(19)6-11-21(20)22(16)14-18/h1-4,6-8,10-13,18H,5,9,14H2/t18-/m0/s1
InChIKeyMIYWFWIWDJOZOG-SFHVURJKSA-N
MW387.41 g/mol
LogP5.98
Rot. Bonds3

About (3S)-3-(5-fluoro-2-nitrophenoxy)-1,2,3,4-tetrahydrochrysene

(3S)-3-(5-fluoro-2-nitrophenoxy)-1,2,3,4-tetrahydrochrysene (PubChem CID 174680720) has the molecular formula C24H18FNO3 and a molecular weight of 387.41 g/mol. Its IUPAC name is (3S)-3-(5-fluoro-2-nitrophenoxy)-1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name(3S)-3-(5-fluoro-2-nitrophenoxy)-1,2,3,4-tetrahydrochrysene
PubChem CID174680720
Molecular FormulaC24H18FNO3
Molecular Weight387.41 g/mol
Exact Mass387.13
IUPAC Name(3S)-3-(5-fluoro-2-nitrophenoxy)-1,2,3,4-tetrahydrochrysene
SMILESO=[N+]([O-])c1ccc(F)cc1O[C@H]1CCc2ccc3c(ccc4ccccc43)c2C1
InChIInChI=1S/C24H18FNO3/c25-17-8-12-23(26(27)28)24(13-17)29-18-9-5-16-7-10-20-19-4-2-1-3-15(19)6-11-21(20)22(16)14-18/h1-4,6-8,10-13,18H,5,9,14H2/t18-/m0/s1
InChIKeyMIYWFWIWDJOZOG-SFHVURJKSA-N
XLogP5.98
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.41
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-(5-fluoro-2-nitrophenoxy)cyclopentane-1,2-diol
CID 76781849
2-(3-bromocyclobutyl)oxy-4-fluoro-1-nitrobenzene
CID 66343806
3-(5-fluoro-2-nitrophenoxy)cyclopentan-1-amine
CID 76781898
2-(3,4-dimethoxycyclopentyl)oxy-4-fluoro-1-nitrobenzene
CID 76781895
4-fluoro-2-(2-methylcyclohexyl)oxy-1-nitrobenzene
CID 67386160
8-(5-fluoro-2-nitrophenoxy)-1,4-dioxaspiro[4.5]decane
CID 58421665
2-(2-bromo-6-fluorophenoxy)-1,2,3,4-tetrahydrochrysene
CID 174619440
3-(bromomethyl)-1,2,3,4-tetrahydrochrysene
CID 174528135
chrysene;6-nitrochrysene
CID 161186476
N-[4-(5-fluoro-2-nitrophenoxy)cyclohexyl]acetamide
CID 58421485
methyl 3-(7-nitro-1,2,3,4-tetrahydrochrysen-3-yl)isoquinoline-1-carboxylate
CID 174388833
1-(5-fluoro-2-nitrophenyl)naphthalene
CID 121246133

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(5-fluoro-2-nitrophenoxy)-1,2,3,4-tetrahydrochrysene?
The IUPAC name of (3S)-3-(5-fluoro-2-nitrophenoxy)-1,2,3,4-tetrahydrochrysene (CID 174680720) is (3S)-3-(5-fluoro-2-nitrophenoxy)-1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for (3S)-3-(5-fluoro-2-nitrophenoxy)-1,2,3,4-tetrahydrochrysene?
The canonical SMILES for (3S)-3-(5-fluoro-2-nitrophenoxy)-1,2,3,4-tetrahydrochrysene is O=[N+]([O-])c1ccc(F)cc1O[C@H]1CCc2ccc3c(ccc4ccccc43)c2C1.
What is the InChIKey of (3S)-3-(5-fluoro-2-nitrophenoxy)-1,2,3,4-tetrahydrochrysene?
The InChIKey is MIYWFWIWDJOZOG-SFHVURJKSA-N. The full InChI is InChI=1S/C24H18FNO3/c25-17-8-12-23(26(27)28)24(13-17)29-18-9-5-16-7-10-20-19-4-2-1-3-15(19)6-11-21(20)22(16)14-18/h1-4,6-8,10-13,18H,5,9,14H2/t18-/m0/s1.
What are the key properties of (3S)-3-(5-fluoro-2-nitrophenoxy)-1,2,3,4-tetrahydrochrysene?
(3S)-3-(5-fluoro-2-nitrophenoxy)-1,2,3,4-tetrahydrochrysene has a molecular weight of 387.41 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(5-fluoro-2-nitrophenoxy)-1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174680720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).