2-amino-7-[2-(3-chloro-2-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid

C23H19ClFNO3 — CID 169210232

IUPAC2-amino-7-[2-(3-chloro-2-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
SMILESNC1(C(=O)O)CCc2ccc(Oc3ccccc3-c3cccc(Cl)c3F)cc2C1
InChIInChI=1S/C23H19ClFNO3/c24-19-6-3-5-18(21(19)25)17-4-1-2-7-20(17)29-16-9-8-14-10-11-23(26,22(27)28)13-15(14)12-16/h1-9,12H,10-11,13,26H2,(H,27,28)
InChIKeyQZEBDNIAWLNYCB-UHFFFAOYSA-N
MW411.86 g/mol
LogP5.21
Rot. Bonds4

About 2-amino-7-[2-(3-chloro-2-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid

2-amino-7-[2-(3-chloro-2-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid (PubChem CID 169210232) has the molecular formula C23H19ClFNO3 and a molecular weight of 411.86 g/mol. Its IUPAC name is 2-amino-7-[2-(3-chloro-2-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name2-amino-7-[2-(3-chloro-2-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
PubChem CID169210232
Molecular FormulaC23H19ClFNO3
Molecular Weight411.86 g/mol
Exact Mass411.10
IUPAC Name2-amino-7-[2-(3-chloro-2-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
SMILESNC1(C(=O)O)CCc2ccc(Oc3ccccc3-c3cccc(Cl)c3F)cc2C1
InChIInChI=1S/C23H19ClFNO3/c24-19-6-3-5-18(21(19)25)17-4-1-2-7-20(17)29-16-9-8-14-10-11-23(26,22(27)28)13-15(14)12-16/h1-9,12H,10-11,13,26H2,(H,27,28)
InChIKeyQZEBDNIAWLNYCB-UHFFFAOYSA-N
XLogP5.21
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.86
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-7-(naphthalen-1-ylmethoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 155804444
(2S)-2-amino-7-[(2-phenylphenyl)methoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 155804445
2-amino-7-[2-(2,3-dichloro-5-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 169210201
methyl 7-[2-(3-chloro-4-fluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 169210203
2-amino-7-[2-(3,5-difluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 169210214
2-amino-7-[2-(2,3,5-trifluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 169210223
2-amino-7-[2-(2,3-difluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 169210252
methyl 7-[2-(2-chloro-3-fluorophenyl)phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 169210253
2-amino-7-[2-(4-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 169210255
[2-carboxy-7-[3-[3-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalen-2-yl]azanium chloride
CID 169210285
2-amino-7-[3-[3-(trifluoromethyl)phenyl]phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 169210286
2-amino-7-[2-(2,4-difluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 169210288

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[2-(3-chloro-2-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The IUPAC name of 2-amino-7-[2-(3-chloro-2-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid (CID 169210232) is 2-amino-7-[2-(3-chloro-2-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid.
What is the SMILES notation for 2-amino-7-[2-(3-chloro-2-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The canonical SMILES for 2-amino-7-[2-(3-chloro-2-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid is NC1(C(=O)O)CCc2ccc(Oc3ccccc3-c3cccc(Cl)c3F)cc2C1.
What is the InChIKey of 2-amino-7-[2-(3-chloro-2-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The InChIKey is QZEBDNIAWLNYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFNO3/c24-19-6-3-5-18(21(19)25)17-4-1-2-7-20(17)29-16-9-8-14-10-11-23(26,22(27)28)13-15(14)12-16/h1-9,12H,10-11,13,26H2,(H,27,28).
What are the key properties of 2-amino-7-[2-(3-chloro-2-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
2-amino-7-[2-(3-chloro-2-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid has a molecular weight of 411.86 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[2-(3-chloro-2-fluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 169210232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).