(4-hexoxyphenyl) 2-chlorobenzoate

C19H21ClO3 — CID 4230058

IUPAC(4-hexoxyphenyl) 2-chlorobenzoate
SMILESCCCCCCOc1ccc(OC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C19H21ClO3/c1-2-3-4-7-14-22-15-10-12-16(13-11-15)23-19(21)17-8-5-6-9-18(17)20/h5-6,8-13H,2-4,7,14H2,1H3
InChIKeyJTLDBEVBRFPGTC-UHFFFAOYSA-N
MW332.83 g/mol
LogP5.52
Rot. Bonds8

About (4-hexoxyphenyl) 2-chlorobenzoate

(4-hexoxyphenyl) 2-chlorobenzoate (PubChem CID 4230058) has the molecular formula C19H21ClO3 and a molecular weight of 332.83 g/mol. Its IUPAC name is (4-hexoxyphenyl) 2-chlorobenzoate.

Molecular Properties

Compound Name(4-hexoxyphenyl) 2-chlorobenzoate
PubChem CID4230058
Molecular FormulaC19H21ClO3
Molecular Weight332.83 g/mol
Exact Mass332.12
IUPAC Name(4-hexoxyphenyl) 2-chlorobenzoate
SMILESCCCCCCOc1ccc(OC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C19H21ClO3/c1-2-3-4-7-14-22-15-10-12-16(13-11-15)23-19(21)17-8-5-6-9-18(17)20/h5-6,8-13H,2-4,7,14H2,1H3
InChIKeyJTLDBEVBRFPGTC-UHFFFAOYSA-N
XLogP5.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.83
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
[4-[(Z)-[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6298562
[4-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6061820
(4-phenylphenyl) 4-nonoxybenzoate
CID 71386628
phenyl 4-(4-undecoxyphenyl)benzoate
CID 23178776
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531

Frequently Asked Questions

What is the IUPAC name of (4-hexoxyphenyl) 2-chlorobenzoate?
The IUPAC name of (4-hexoxyphenyl) 2-chlorobenzoate (CID 4230058) is (4-hexoxyphenyl) 2-chlorobenzoate.
What is the SMILES notation for (4-hexoxyphenyl) 2-chlorobenzoate?
The canonical SMILES for (4-hexoxyphenyl) 2-chlorobenzoate is CCCCCCOc1ccc(OC(=O)c2ccccc2Cl)cc1.
What is the InChIKey of (4-hexoxyphenyl) 2-chlorobenzoate?
The InChIKey is JTLDBEVBRFPGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO3/c1-2-3-4-7-14-22-15-10-12-16(13-11-15)23-19(21)17-8-5-6-9-18(17)20/h5-6,8-13H,2-4,7,14H2,1H3.
What are the key properties of (4-hexoxyphenyl) 2-chlorobenzoate?
(4-hexoxyphenyl) 2-chlorobenzoate has a molecular weight of 332.83 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexoxyphenyl) 2-chlorobenzoate is sourced from PubChem (CID 4230058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).