1-chloro-6-(4-octoxybenzoyl)oxynaphthalene-2-carboxylic acid

C26H27ClO5 — CID 57156053

IUPAC1-chloro-6-(4-octoxybenzoyl)oxynaphthalene-2-carboxylic acid
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc3c(Cl)c(C(=O)O)ccc3c2)cc1
InChIInChI=1S/C26H27ClO5/c1-2-3-4-5-6-7-16-31-20-11-8-18(9-12-20)26(30)32-21-13-15-22-19(17-21)10-14-23(24(22)27)25(28)29/h8-15,17H,2-7,16H2,1H3,(H,28,29)
InChIKeyQUIPYSFUNLEVNL-UHFFFAOYSA-N
MW454.95 g/mol
LogP7.15
Rot. Bonds11

About 1-chloro-6-(4-octoxybenzoyl)oxynaphthalene-2-carboxylic acid

1-chloro-6-(4-octoxybenzoyl)oxynaphthalene-2-carboxylic acid (PubChem CID 57156053) has the molecular formula C26H27ClO5 and a molecular weight of 454.95 g/mol. Its IUPAC name is 1-chloro-6-(4-octoxybenzoyl)oxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1-chloro-6-(4-octoxybenzoyl)oxynaphthalene-2-carboxylic acid
PubChem CID57156053
Molecular FormulaC26H27ClO5
Molecular Weight454.95 g/mol
Exact Mass454.15
IUPAC Name1-chloro-6-(4-octoxybenzoyl)oxynaphthalene-2-carboxylic acid
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc3c(Cl)c(C(=O)O)ccc3c2)cc1
InChIInChI=1S/C26H27ClO5/c1-2-3-4-5-6-7-16-31-20-11-8-18(9-12-20)26(30)32-21-13-15-22-19(17-21)10-14-23(24(22)27)25(28)29/h8-15,17H,2-7,16H2,1H3,(H,28,29)
InChIKeyQUIPYSFUNLEVNL-UHFFFAOYSA-N
XLogP7.15
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.95
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-6-octoxynaphthalene-2-carboxylic acid
CID 57123224
naphthalen-2-yl 4-hexoxybenzoate
CID 23011426
2,5-bis[(4-pentoxybenzoyl)oxy]benzoic acid
CID 86195892
[4-(4-undecoxybenzoyl)oxyphenyl] 8-chloro-7-[4-(4-undecoxybenzoyl)oxybenzoyl]oxynaphthalene-2-carboxylate
CID 101472464
4-(4-octadecoxyphenoxy)carbonylbenzoic acid
CID 91941131
4-(4-heptoxybenzoyl)oxybenzoic acid
CID 14872348
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431

Frequently Asked Questions

What is the IUPAC name of 1-chloro-6-(4-octoxybenzoyl)oxynaphthalene-2-carboxylic acid?
The IUPAC name of 1-chloro-6-(4-octoxybenzoyl)oxynaphthalene-2-carboxylic acid (CID 57156053) is 1-chloro-6-(4-octoxybenzoyl)oxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 1-chloro-6-(4-octoxybenzoyl)oxynaphthalene-2-carboxylic acid?
The canonical SMILES for 1-chloro-6-(4-octoxybenzoyl)oxynaphthalene-2-carboxylic acid is CCCCCCCCOc1ccc(C(=O)Oc2ccc3c(Cl)c(C(=O)O)ccc3c2)cc1.
What is the InChIKey of 1-chloro-6-(4-octoxybenzoyl)oxynaphthalene-2-carboxylic acid?
The InChIKey is QUIPYSFUNLEVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClO5/c1-2-3-4-5-6-7-16-31-20-11-8-18(9-12-20)26(30)32-21-13-15-22-19(17-21)10-14-23(24(22)27)25(28)29/h8-15,17H,2-7,16H2,1H3,(H,28,29).
What are the key properties of 1-chloro-6-(4-octoxybenzoyl)oxynaphthalene-2-carboxylic acid?
1-chloro-6-(4-octoxybenzoyl)oxynaphthalene-2-carboxylic acid has a molecular weight of 454.95 g/mol, XLogP of 7.15, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6-(4-octoxybenzoyl)oxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 57156053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).