7-chloro-3,4,5,6-tetrahydrochrysene;3-methylfuran;2,2,2-trifluoroacetic acid

C25H22ClF3O3 — CID 174270512

IUPAC7-chloro-3,4,5,6-tetrahydrochrysene;3-methylfuran;2,2,2-trifluoroacetic acid
SMILESCc1ccoc1.Clc1cccc2c1CCc1c-2ccc2c1CCC=C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H15Cl.C5H6O.C2HF3O2/c19-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18;1-5-2-3-6-4-5;3-2(4,5)1(6)7/h1,3-4,6-9H,2,5,10-11H2;2-4H,1H3;(H,6,7)
InChIKeyFFGKVXNQFDBYCC-UHFFFAOYSA-N
MW462.90 g/mol
LogP7.29
Rot. Bonds

About 7-chloro-3,4,5,6-tetrahydrochrysene;3-methylfuran;2,2,2-trifluoroacetic acid

7-chloro-3,4,5,6-tetrahydrochrysene;3-methylfuran;2,2,2-trifluoroacetic acid (PubChem CID 174270512) has the molecular formula C25H22ClF3O3 and a molecular weight of 462.90 g/mol. Its IUPAC name is 7-chloro-3,4,5,6-tetrahydrochrysene;3-methylfuran;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-chloro-3,4,5,6-tetrahydrochrysene;3-methylfuran;2,2,2-trifluoroacetic acid
PubChem CID174270512
Molecular FormulaC25H22ClF3O3
Molecular Weight462.90 g/mol
Exact Mass462.12
IUPAC Name7-chloro-3,4,5,6-tetrahydrochrysene;3-methylfuran;2,2,2-trifluoroacetic acid
SMILESCc1ccoc1.Clc1cccc2c1CCc1c-2ccc2c1CCC=C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H15Cl.C5H6O.C2HF3O2/c19-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18;1-5-2-3-6-4-5;3-2(4,5)1(6)7/h1,3-4,6-9H,2,5,10-11H2;2-4H,1H3;(H,6,7)
InChIKeyFFGKVXNQFDBYCC-UHFFFAOYSA-N
XLogP7.29
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.90
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 7-chloro-3,4,5,6-tetrahydrochrysene;3-methylfuran;2,2,2-trifluoroacetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3,4,5,6-tetrahydrochrysene;3-methylfuran;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-chloro-3,4,5,6-tetrahydrochrysene;3-methylfuran;2,2,2-trifluoroacetic acid (CID 174270512) is 7-chloro-3,4,5,6-tetrahydrochrysene;3-methylfuran;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-chloro-3,4,5,6-tetrahydrochrysene;3-methylfuran;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-chloro-3,4,5,6-tetrahydrochrysene;3-methylfuran;2,2,2-trifluoroacetic acid is Cc1ccoc1.Clc1cccc2c1CCc1c-2ccc2c1CCC=C2.O=C(O)C(F)(F)F.
What is the InChIKey of 7-chloro-3,4,5,6-tetrahydrochrysene;3-methylfuran;2,2,2-trifluoroacetic acid?
The InChIKey is FFGKVXNQFDBYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl.C5H6O.C2HF3O2/c19-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18;1-5-2-3-6-4-5;3-2(4,5)1(6)7/h1,3-4,6-9H,2,5,10-11H2;2-4H,1H3;(H,6,7).
What are the key properties of 7-chloro-3,4,5,6-tetrahydrochrysene;3-methylfuran;2,2,2-trifluoroacetic acid?
7-chloro-3,4,5,6-tetrahydrochrysene;3-methylfuran;2,2,2-trifluoroacetic acid has a molecular weight of 462.90 g/mol, XLogP of 7.29, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3,4,5,6-tetrahydrochrysene;3-methylfuran;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174270512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).