[2-carboxy-7-[2-(2,3-dichloro-5-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride

C23H19Cl3FNO3 — CID 169210200

IUPAC[2-carboxy-7-[2-(2,3-dichloro-5-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride
SMILES[Cl-].[NH3+]C1(C(=O)O)CCc2ccc(Oc3ccccc3-c3cc(F)cc(Cl)c3Cl)cc2C1
InChIInChI=1S/C23H18Cl2FNO3.ClH/c24-19-11-15(26)10-18(21(19)25)17-3-1-2-4-20(17)30-16-6-5-13-7-8-23(27,22(28)29)12-14(13)9-16;/h1-6,9-11H,7-8,12,27H2,(H,28,29);1H
InChIKeyWOQNIUSRCMSDSE-UHFFFAOYSA-N
MW482.77 g/mol
LogP2.15
Rot. Bonds4

About [2-carboxy-7-[2-(2,3-dichloro-5-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride

[2-carboxy-7-[2-(2,3-dichloro-5-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride (PubChem CID 169210200) has the molecular formula C23H19Cl3FNO3 and a molecular weight of 482.77 g/mol. Its IUPAC name is [2-carboxy-7-[2-(2,3-dichloro-5-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride.

Molecular Properties

Compound Name[2-carboxy-7-[2-(2,3-dichloro-5-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride
PubChem CID169210200
Molecular FormulaC23H19Cl3FNO3
Molecular Weight482.77 g/mol
Exact Mass481.04
IUPAC Name[2-carboxy-7-[2-(2,3-dichloro-5-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride
SMILES[Cl-].[NH3+]C1(C(=O)O)CCc2ccc(Oc3ccccc3-c3cc(F)cc(Cl)c3Cl)cc2C1
InChIInChI=1S/C23H18Cl2FNO3.ClH/c24-19-11-15(26)10-18(21(19)25)17-3-1-2-4-20(17)30-16-6-5-13-7-8-23(27,22(28)29)12-14(13)9-16;/h1-6,9-11H,7-8,12,27H2,(H,28,29);1H
InChIKeyWOQNIUSRCMSDSE-UHFFFAOYSA-N
XLogP2.15
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.77
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-carboxy-7-[2-(2,3-dichloro-5-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride?
The IUPAC name of [2-carboxy-7-[2-(2,3-dichloro-5-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride (CID 169210200) is [2-carboxy-7-[2-(2,3-dichloro-5-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride.
What is the SMILES notation for [2-carboxy-7-[2-(2,3-dichloro-5-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride?
The canonical SMILES for [2-carboxy-7-[2-(2,3-dichloro-5-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride is [Cl-].[NH3+]C1(C(=O)O)CCc2ccc(Oc3ccccc3-c3cc(F)cc(Cl)c3Cl)cc2C1.
What is the InChIKey of [2-carboxy-7-[2-(2,3-dichloro-5-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride?
The InChIKey is WOQNIUSRCMSDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2FNO3.ClH/c24-19-11-15(26)10-18(21(19)25)17-3-1-2-4-20(17)30-16-6-5-13-7-8-23(27,22(28)29)12-14(13)9-16;/h1-6,9-11H,7-8,12,27H2,(H,28,29);1H.
What are the key properties of [2-carboxy-7-[2-(2,3-dichloro-5-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride?
[2-carboxy-7-[2-(2,3-dichloro-5-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride has a molecular weight of 482.77 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-carboxy-7-[2-(2,3-dichloro-5-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride is sourced from PubChem (CID 169210200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).