[3-nitro-5-(trifluoromethyl)phenyl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone

C26H18F3NO3 — CID 174511589

IUPAC[3-nitro-5-(trifluoromethyl)phenyl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
SMILESO=C(c1cc([N+](=O)[O-])cc(C(F)(F)F)c1)C1C=c2c(ccc3c2=CCc2ccccc2-3)CC1
InChIInChI=1S/C26H18F3NO3/c27-26(28,29)19-11-18(12-20(14-19)30(32)33)25(31)17-6-5-16-8-9-22-21-4-2-1-3-15(21)7-10-23(22)24(16)13-17/h1-4,8-14,17H,5-7H2
InChIKeyLUZUQYYLWLMNIF-UHFFFAOYSA-N
MW449.43 g/mol
LogP4.84
Rot. Bonds3

About [3-nitro-5-(trifluoromethyl)phenyl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone

[3-nitro-5-(trifluoromethyl)phenyl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone (PubChem CID 174511589) has the molecular formula C26H18F3NO3 and a molecular weight of 449.43 g/mol. Its IUPAC name is [3-nitro-5-(trifluoromethyl)phenyl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone.

Molecular Properties

Compound Name[3-nitro-5-(trifluoromethyl)phenyl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
PubChem CID174511589
Molecular FormulaC26H18F3NO3
Molecular Weight449.43 g/mol
Exact Mass449.12
IUPAC Name[3-nitro-5-(trifluoromethyl)phenyl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
SMILESO=C(c1cc([N+](=O)[O-])cc(C(F)(F)F)c1)C1C=c2c(ccc3c2=CCc2ccccc2-3)CC1
InChIInChI=1S/C26H18F3NO3/c27-26(28,29)19-11-18(12-20(14-19)30(32)33)25(31)17-6-5-16-8-9-22-21-4-2-1-3-15(21)7-10-23(22)24(16)13-17/h1-4,8-14,17H,5-7H2
InChIKeyLUZUQYYLWLMNIF-UHFFFAOYSA-N
XLogP4.84
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 54.84
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'}

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Frequently Asked Questions

What is the IUPAC name of [3-nitro-5-(trifluoromethyl)phenyl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
The IUPAC name of [3-nitro-5-(trifluoromethyl)phenyl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone (CID 174511589) is [3-nitro-5-(trifluoromethyl)phenyl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone.
What is the SMILES notation for [3-nitro-5-(trifluoromethyl)phenyl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
The canonical SMILES for [3-nitro-5-(trifluoromethyl)phenyl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone is O=C(c1cc([N+](=O)[O-])cc(C(F)(F)F)c1)C1C=c2c(ccc3c2=CCc2ccccc2-3)CC1.
What is the InChIKey of [3-nitro-5-(trifluoromethyl)phenyl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
The InChIKey is LUZUQYYLWLMNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3NO3/c27-26(28,29)19-11-18(12-20(14-19)30(32)33)25(31)17-6-5-16-8-9-22-21-4-2-1-3-15(21)7-10-23(22)24(16)13-17/h1-4,8-14,17H,5-7H2.
What are the key properties of [3-nitro-5-(trifluoromethyl)phenyl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
[3-nitro-5-(trifluoromethyl)phenyl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone has a molecular weight of 449.43 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-nitro-5-(trifluoromethyl)phenyl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone is sourced from PubChem (CID 174511589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).