[4-(2-phenoxyethoxycarbonyl)phenyl] 3-chlorobenzoate

C22H17ClO5 — CID 17151501

IUPAC[4-(2-phenoxyethoxycarbonyl)phenyl] 3-chlorobenzoate
SMILESO=C(OCCOc1ccccc1)c1ccc(OC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C22H17ClO5/c23-18-6-4-5-17(15-18)22(25)28-20-11-9-16(10-12-20)21(24)27-14-13-26-19-7-2-1-3-8-19/h1-12,15H,13-14H2
InChIKeyDMJMPTQKQSKVJH-UHFFFAOYSA-N
MW396.83 g/mol
LogP4.80
Rot. Bonds7

About [4-(2-phenoxyethoxycarbonyl)phenyl] 3-chlorobenzoate

[4-(2-phenoxyethoxycarbonyl)phenyl] 3-chlorobenzoate (PubChem CID 17151501) has the molecular formula C22H17ClO5 and a molecular weight of 396.83 g/mol. Its IUPAC name is [4-(2-phenoxyethoxycarbonyl)phenyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[4-(2-phenoxyethoxycarbonyl)phenyl] 3-chlorobenzoate
PubChem CID17151501
Molecular FormulaC22H17ClO5
Molecular Weight396.83 g/mol
Exact Mass396.08
IUPAC Name[4-(2-phenoxyethoxycarbonyl)phenyl] 3-chlorobenzoate
SMILESO=C(OCCOc1ccccc1)c1ccc(OC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C22H17ClO5/c23-18-6-4-5-17(15-18)22(25)28-20-11-9-16(10-12-20)21(24)27-14-13-26-19-7-2-1-3-8-19/h1-12,15H,13-14H2
InChIKeyDMJMPTQKQSKVJH-UHFFFAOYSA-N
XLogP4.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-phenoxyethoxycarbonyl)phenyl] 4-(2-methoxyethoxy)benzoate
CID 17151540
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate
CID 17151563
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-nitrobenzoate
CID 17151457
2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17161856
2-phenylethyl 3-[4-(2-phenylethoxy)benzoyl]oxybenzoate
CID 17162299
1-O-[2-(4-phenoxycarbonylbenzoyl)oxyethyl] 4-O-phenyl benzene-1,4-dicarboxylate
CID 154278572
2-(3-chlorophenoxy)ethyl 4-(2-amino-2-oxoethoxy)benzoate
CID 18092671
[4-[4-(4-benzoyloxybutoxy)benzoyl]oxyphenyl] 4-(6-benzoyloxyhexoxy)benzoate
CID 67688092
2-phenoxyethyl 3-[2-(4-chlorophenoxy)acetyl]oxybenzoate
CID 17161814
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-propoxybenzoate
CID 17161878
[3-(2-phenylethoxycarbonyl)phenyl] 3-(2-phenoxyethoxy)benzoate
CID 17162297
(4-phenylphenyl) 3-chlorobenzoate
CID 7313882

Frequently Asked Questions

What is the IUPAC name of [4-(2-phenoxyethoxycarbonyl)phenyl] 3-chlorobenzoate?
The IUPAC name of [4-(2-phenoxyethoxycarbonyl)phenyl] 3-chlorobenzoate (CID 17151501) is [4-(2-phenoxyethoxycarbonyl)phenyl] 3-chlorobenzoate.
What is the SMILES notation for [4-(2-phenoxyethoxycarbonyl)phenyl] 3-chlorobenzoate?
The canonical SMILES for [4-(2-phenoxyethoxycarbonyl)phenyl] 3-chlorobenzoate is O=C(OCCOc1ccccc1)c1ccc(OC(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of [4-(2-phenoxyethoxycarbonyl)phenyl] 3-chlorobenzoate?
The InChIKey is DMJMPTQKQSKVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClO5/c23-18-6-4-5-17(15-18)22(25)28-20-11-9-16(10-12-20)21(24)27-14-13-26-19-7-2-1-3-8-19/h1-12,15H,13-14H2.
What are the key properties of [4-(2-phenoxyethoxycarbonyl)phenyl] 3-chlorobenzoate?
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-chlorobenzoate has a molecular weight of 396.83 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-phenoxyethoxycarbonyl)phenyl] 3-chlorobenzoate is sourced from PubChem (CID 17151501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).