5-(3,4-dichlorophenoxy)naphthalene-2-carboxylic acid

C17H10Cl2O3 — CID 155213927

IUPAC5-(3,4-dichlorophenoxy)naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(Oc3ccc(Cl)c(Cl)c3)cccc2c1
InChIInChI=1S/C17H10Cl2O3/c18-14-7-5-12(9-15(14)19)22-16-3-1-2-10-8-11(17(20)21)4-6-13(10)16/h1-9H,(H,20,21)
InChIKeyYMCUPTIOALWJMK-UHFFFAOYSA-N
MW333.17 g/mol
LogP5.64
Rot. Bonds3

About 5-(3,4-dichlorophenoxy)naphthalene-2-carboxylic acid

5-(3,4-dichlorophenoxy)naphthalene-2-carboxylic acid (PubChem CID 155213927) has the molecular formula C17H10Cl2O3 and a molecular weight of 333.17 g/mol. Its IUPAC name is 5-(3,4-dichlorophenoxy)naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3,4-dichlorophenoxy)naphthalene-2-carboxylic acid
PubChem CID155213927
Molecular FormulaC17H10Cl2O3
Molecular Weight333.17 g/mol
Exact Mass332.00
IUPAC Name5-(3,4-dichlorophenoxy)naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(Oc3ccc(Cl)c(Cl)c3)cccc2c1
InChIInChI=1S/C17H10Cl2O3/c18-14-7-5-12(9-15(14)19)22-16-3-1-2-10-8-11(17(20)21)4-6-13(10)16/h1-9H,(H,20,21)
InChIKeyYMCUPTIOALWJMK-UHFFFAOYSA-N
XLogP5.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.17
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

propane;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid
CID 163266760
5-(6-carboxynaphthalen-2-yl)oxynaphthalene-1-carboxylic acid
CID 157171420
5-cyanatonaphthalene-2-carboxylic acid
CID 139949394
3-(7-chloroquinolin-4-yl)oxybenzoic acid
CID 61395609
3-chloro-4-quinolin-7-yloxybenzoic acid
CID 107314076
4-naphthalen-1-yloxyphthalic acid
CID 174697498
6-(7-chloroquinolin-4-yl)oxynaphthalene-1-carboxylic acid
CID 59590548
[5-[4-(1,1-difluoroethyl)phenoxy]naphthalen-2-yl]-piperazin-1-ylmethanone
CID 174178429
1-[2-(3,4-dichlorophenoxy)phenyl]ethanone
CID 60699063
(3,4-dichlorophenyl) naphthalene-2-carboxylate
CID 7959552
2-(3,4-dichlorophenoxy)-3-fluorobenzoic acid
CID 55101715
3-[(2-chloro-3-pyridinyl)oxy]benzoic acid
CID 71564649

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenoxy)naphthalene-2-carboxylic acid?
The IUPAC name of 5-(3,4-dichlorophenoxy)naphthalene-2-carboxylic acid (CID 155213927) is 5-(3,4-dichlorophenoxy)naphthalene-2-carboxylic acid.
What is the SMILES notation for 5-(3,4-dichlorophenoxy)naphthalene-2-carboxylic acid?
The canonical SMILES for 5-(3,4-dichlorophenoxy)naphthalene-2-carboxylic acid is O=C(O)c1ccc2c(Oc3ccc(Cl)c(Cl)c3)cccc2c1.
What is the InChIKey of 5-(3,4-dichlorophenoxy)naphthalene-2-carboxylic acid?
The InChIKey is YMCUPTIOALWJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2O3/c18-14-7-5-12(9-15(14)19)22-16-3-1-2-10-8-11(17(20)21)4-6-13(10)16/h1-9H,(H,20,21).
What are the key properties of 5-(3,4-dichlorophenoxy)naphthalene-2-carboxylic acid?
5-(3,4-dichlorophenoxy)naphthalene-2-carboxylic acid has a molecular weight of 333.17 g/mol, XLogP of 5.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenoxy)naphthalene-2-carboxylic acid is sourced from PubChem (CID 155213927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).