[2-carboxy-7-[3-[3-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride

C24H21ClF3NO3 — CID 169210285

IUPAC[2-carboxy-7-[3-[3-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride
SMILES[Cl-].[NH3+]C1(C(=O)O)CCc2ccc(Oc3cccc(-c4cccc(C(F)(F)F)c4)c3)cc2C1
InChIInChI=1S/C24H20F3NO3.ClH/c25-24(26,27)19-5-1-3-16(11-19)17-4-2-6-20(12-17)31-21-8-7-15-9-10-23(28,22(29)30)14-18(15)13-21;/h1-8,11-13H,9-10,14,28H2,(H,29,30);1H
InChIKeyFUYQKCLVOROGBN-UHFFFAOYSA-N
MW463.88 g/mol
LogP1.72
Rot. Bonds4

About [2-carboxy-7-[3-[3-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride

[2-carboxy-7-[3-[3-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride (PubChem CID 169210285) has the molecular formula C24H21ClF3NO3 and a molecular weight of 463.88 g/mol. Its IUPAC name is [2-carboxy-7-[3-[3-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride.

Molecular Properties

Compound Name[2-carboxy-7-[3-[3-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride
PubChem CID169210285
Molecular FormulaC24H21ClF3NO3
Molecular Weight463.88 g/mol
Exact Mass463.12
IUPAC Name[2-carboxy-7-[3-[3-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride
SMILES[Cl-].[NH3+]C1(C(=O)O)CCc2ccc(Oc3cccc(-c4cccc(C(F)(F)F)c4)c3)cc2C1
InChIInChI=1S/C24H20F3NO3.ClH/c25-24(26,27)19-5-1-3-16(11-19)17-4-2-6-20(12-17)31-21-8-7-15-9-10-23(28,22(29)30)14-18(15)13-21;/h1-8,11-13H,9-10,14,28H2,(H,29,30);1H
InChIKeyFUYQKCLVOROGBN-UHFFFAOYSA-N
XLogP1.72
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.88
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-carboxy-7-[3-[3-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride?
The IUPAC name of [2-carboxy-7-[3-[3-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride (CID 169210285) is [2-carboxy-7-[3-[3-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride.
What is the SMILES notation for [2-carboxy-7-[3-[3-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride?
The canonical SMILES for [2-carboxy-7-[3-[3-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride is [Cl-].[NH3+]C1(C(=O)O)CCc2ccc(Oc3cccc(-c4cccc(C(F)(F)F)c4)c3)cc2C1.
What is the InChIKey of [2-carboxy-7-[3-[3-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride?
The InChIKey is FUYQKCLVOROGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO3.ClH/c25-24(26,27)19-5-1-3-16(11-19)17-4-2-6-20(12-17)31-21-8-7-15-9-10-23(28,22(29)30)14-18(15)13-21;/h1-8,11-13H,9-10,14,28H2,(H,29,30);1H.
What are the key properties of [2-carboxy-7-[3-[3-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride?
[2-carboxy-7-[3-[3-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride has a molecular weight of 463.88 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-carboxy-7-[3-[3-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride is sourced from PubChem (CID 169210285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).