(2,3,6-trifluorophenyl) 3,8-dimethoxy-5,10-dimethyl-9,9a-dihydro-4aH-acridine-9-carboxylate

C24H22F3NO4 — CID 10837049

IUPAC(2,3,6-trifluorophenyl) 3,8-dimethoxy-5,10-dimethyl-9,9a-dihydro-4aH-acridine-9-carboxylate
SMILESCOC1=CC2C(C=C1)C(C(=O)Oc1c(F)ccc(F)c1F)c1c(OC)ccc(C)c1N2C
InChIInChI=1S/C24H22F3NO4/c1-12-5-10-18(31-4)20-19(24(29)32-23-16(26)9-8-15(25)21(23)27)14-7-6-13(30-3)11-17(14)28(2)22(12)20/h5-11,14,17,19H,1-4H3
InChIKeyBWWKVIKLRKGKDG-UHFFFAOYSA-N
MW445.44 g/mol
LogP4.64
Rot. Bonds4

About (2,3,6-trifluorophenyl) 3,8-dimethoxy-5,10-dimethyl-9,9a-dihydro-4aH-acridine-9-carboxylate

(2,3,6-trifluorophenyl) 3,8-dimethoxy-5,10-dimethyl-9,9a-dihydro-4aH-acridine-9-carboxylate (PubChem CID 10837049) has the molecular formula C24H22F3NO4 and a molecular weight of 445.44 g/mol. Its IUPAC name is (2,3,6-trifluorophenyl) 3,8-dimethoxy-5,10-dimethyl-9,9a-dihydro-4aH-acridine-9-carboxylate.

Molecular Properties

Compound Name(2,3,6-trifluorophenyl) 3,8-dimethoxy-5,10-dimethyl-9,9a-dihydro-4aH-acridine-9-carboxylate
PubChem CID10837049
Molecular FormulaC24H22F3NO4
Molecular Weight445.44 g/mol
Exact Mass445.15
IUPAC Name(2,3,6-trifluorophenyl) 3,8-dimethoxy-5,10-dimethyl-9,9a-dihydro-4aH-acridine-9-carboxylate
SMILESCOC1=CC2C(C=C1)C(C(=O)Oc1c(F)ccc(F)c1F)c1c(OC)ccc(C)c1N2C
InChIInChI=1S/C24H22F3NO4/c1-12-5-10-18(31-4)20-19(24(29)32-23-16(26)9-8-15(25)21(23)27)14-7-6-13(30-3)11-17(14)28(2)22(12)20/h5-11,14,17,19H,1-4H3
InChIKeyBWWKVIKLRKGKDG-UHFFFAOYSA-N
XLogP4.64
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,6-trifluorophenyl) 3,8-dimethoxy-5,10-dimethyl-9,9a-dihydro-4aH-acridine-9-carboxylate?
The IUPAC name of (2,3,6-trifluorophenyl) 3,8-dimethoxy-5,10-dimethyl-9,9a-dihydro-4aH-acridine-9-carboxylate (CID 10837049) is (2,3,6-trifluorophenyl) 3,8-dimethoxy-5,10-dimethyl-9,9a-dihydro-4aH-acridine-9-carboxylate.
What is the SMILES notation for (2,3,6-trifluorophenyl) 3,8-dimethoxy-5,10-dimethyl-9,9a-dihydro-4aH-acridine-9-carboxylate?
The canonical SMILES for (2,3,6-trifluorophenyl) 3,8-dimethoxy-5,10-dimethyl-9,9a-dihydro-4aH-acridine-9-carboxylate is COC1=CC2C(C=C1)C(C(=O)Oc1c(F)ccc(F)c1F)c1c(OC)ccc(C)c1N2C.
What is the InChIKey of (2,3,6-trifluorophenyl) 3,8-dimethoxy-5,10-dimethyl-9,9a-dihydro-4aH-acridine-9-carboxylate?
The InChIKey is BWWKVIKLRKGKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NO4/c1-12-5-10-18(31-4)20-19(24(29)32-23-16(26)9-8-15(25)21(23)27)14-7-6-13(30-3)11-17(14)28(2)22(12)20/h5-11,14,17,19H,1-4H3.
What are the key properties of (2,3,6-trifluorophenyl) 3,8-dimethoxy-5,10-dimethyl-9,9a-dihydro-4aH-acridine-9-carboxylate?
(2,3,6-trifluorophenyl) 3,8-dimethoxy-5,10-dimethyl-9,9a-dihydro-4aH-acridine-9-carboxylate has a molecular weight of 445.44 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trifluorophenyl) 3,8-dimethoxy-5,10-dimethyl-9,9a-dihydro-4aH-acridine-9-carboxylate is sourced from PubChem (CID 10837049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).