1-chloro-6-octoxynaphthalene-2-carboxylic acid

C19H23ClO3 — CID 57123224

IUPAC1-chloro-6-octoxynaphthalene-2-carboxylic acid
SMILESCCCCCCCCOc1ccc2c(Cl)c(C(=O)O)ccc2c1
InChIInChI=1S/C19H23ClO3/c1-2-3-4-5-6-7-12-23-15-9-11-16-14(13-15)8-10-17(18(16)20)19(21)22/h8-11,13H,2-7,12H2,1H3,(H,21,22)
InChIKeyZNWMCEKWBJJKQI-UHFFFAOYSA-N
MW334.84 g/mol
LogP5.93
Rot. Bonds9

About 1-chloro-6-octoxynaphthalene-2-carboxylic acid

1-chloro-6-octoxynaphthalene-2-carboxylic acid (PubChem CID 57123224) has the molecular formula C19H23ClO3 and a molecular weight of 334.84 g/mol. Its IUPAC name is 1-chloro-6-octoxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1-chloro-6-octoxynaphthalene-2-carboxylic acid
PubChem CID57123224
Molecular FormulaC19H23ClO3
Molecular Weight334.84 g/mol
Exact Mass334.13
IUPAC Name1-chloro-6-octoxynaphthalene-2-carboxylic acid
SMILESCCCCCCCCOc1ccc2c(Cl)c(C(=O)O)ccc2c1
InChIInChI=1S/C19H23ClO3/c1-2-3-4-5-6-7-12-23-15-9-11-16-14(13-15)8-10-17(18(16)20)19(21)22/h8-11,13H,2-7,12H2,1H3,(H,21,22)
InChIKeyZNWMCEKWBJJKQI-UHFFFAOYSA-N
XLogP5.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.84
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-6-(4-octoxybenzoyl)oxynaphthalene-2-carboxylic acid
CID 57156053
6-octadecoxynaphthalene-2-carboxylic acid
CID 71245003
4-decoxy-2-hexoxybenzoic acid
CID 141156533
5-hexoxy-2-hydroxybenzoic acid
CID 19036724
2,5-didodecoxybenzoic acid
CID 168826367
2-amino-5-heptoxybenzoic acid
CID 54888058
5-hexadecoxy-2-hydroxybenzoic acid
CID 21495003
2-(4-butoxyphenyl)-4-hexoxybenzoic acid
CID 70214370
7-butoxy-3-hydroxynaphthalene-2-carboxylic acid
CID 20559604
5-hexoxy-2-methylbenzoic acid;hydrochloride
CID 129135578
2-but-3-enoxy-4-octoxybenzoic acid
CID 19426217
2-fluoro-4-(4-nonoxyphenyl)benzoic acid
CID 56621953

Frequently Asked Questions

What is the IUPAC name of 1-chloro-6-octoxynaphthalene-2-carboxylic acid?
The IUPAC name of 1-chloro-6-octoxynaphthalene-2-carboxylic acid (CID 57123224) is 1-chloro-6-octoxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 1-chloro-6-octoxynaphthalene-2-carboxylic acid?
The canonical SMILES for 1-chloro-6-octoxynaphthalene-2-carboxylic acid is CCCCCCCCOc1ccc2c(Cl)c(C(=O)O)ccc2c1.
What is the InChIKey of 1-chloro-6-octoxynaphthalene-2-carboxylic acid?
The InChIKey is ZNWMCEKWBJJKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClO3/c1-2-3-4-5-6-7-12-23-15-9-11-16-14(13-15)8-10-17(18(16)20)19(21)22/h8-11,13H,2-7,12H2,1H3,(H,21,22).
What are the key properties of 1-chloro-6-octoxynaphthalene-2-carboxylic acid?
1-chloro-6-octoxynaphthalene-2-carboxylic acid has a molecular weight of 334.84 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6-octoxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 57123224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).