(3-methoxycarbonylphenyl) 3-ethoxybenzoate

C17H16O5 — CID 4981603

IUPAC(3-methoxycarbonylphenyl) 3-ethoxybenzoate
SMILESCCOc1cccc(C(=O)Oc2cccc(C(=O)OC)c2)c1
InChIInChI=1S/C17H16O5/c1-3-21-14-8-4-7-13(10-14)17(19)22-15-9-5-6-12(11-15)16(18)20-2/h4-11H,3H2,1-2H3
InChIKeyXPUQYBNADSOAIQ-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.09
Rot. Bonds5

About (3-methoxycarbonylphenyl) 3-ethoxybenzoate

(3-methoxycarbonylphenyl) 3-ethoxybenzoate (PubChem CID 4981603) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is (3-methoxycarbonylphenyl) 3-ethoxybenzoate.

Molecular Properties

Compound Name(3-methoxycarbonylphenyl) 3-ethoxybenzoate
PubChem CID4981603
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name(3-methoxycarbonylphenyl) 3-ethoxybenzoate
SMILESCCOc1cccc(C(=O)Oc2cccc(C(=O)OC)c2)c1
InChIInChI=1S/C17H16O5/c1-3-21-14-8-4-7-13(10-14)17(19)22-15-9-5-6-12(11-15)16(18)20-2/h4-11H,3H2,1-2H3
InChIKeyXPUQYBNADSOAIQ-UHFFFAOYSA-N
XLogP3.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-ethoxybenzoate
CID 3267781
(3-acetamidophenyl) 3-ethoxybenzoate
CID 780025
(3-propoxycarbonylphenyl) 3-ethoxybenzoate
CID 17169687
(3-methoxycarbonylphenyl) 3,4,5-trimethoxybenzoate
CID 8840220
methyl 3-acetyloxybenzoate
CID 577969
(4-benzamidophenyl) 3-ethoxybenzoate
CID 55883088
(3-methoxycarbonylphenyl) naphthalene-2-carboxylate
CID 7924245
[4-[3-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-ethoxybenzoate
CID 143295267
methyl 3-(4-tert-butylbenzoyl)oxybenzoate
CID 4981580
methyl 3-octoxybenzoate
CID 72706029
methyl 3-carbamoyloxybenzoate
CID 795113
methyl 3-(2-fluoroethoxy)benzoate
CID 15058632

Frequently Asked Questions

What is the IUPAC name of (3-methoxycarbonylphenyl) 3-ethoxybenzoate?
The IUPAC name of (3-methoxycarbonylphenyl) 3-ethoxybenzoate (CID 4981603) is (3-methoxycarbonylphenyl) 3-ethoxybenzoate.
What is the SMILES notation for (3-methoxycarbonylphenyl) 3-ethoxybenzoate?
The canonical SMILES for (3-methoxycarbonylphenyl) 3-ethoxybenzoate is CCOc1cccc(C(=O)Oc2cccc(C(=O)OC)c2)c1.
What is the InChIKey of (3-methoxycarbonylphenyl) 3-ethoxybenzoate?
The InChIKey is XPUQYBNADSOAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c1-3-21-14-8-4-7-13(10-14)17(19)22-15-9-5-6-12(11-15)16(18)20-2/h4-11H,3H2,1-2H3.
What are the key properties of (3-methoxycarbonylphenyl) 3-ethoxybenzoate?
(3-methoxycarbonylphenyl) 3-ethoxybenzoate has a molecular weight of 300.31 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxycarbonylphenyl) 3-ethoxybenzoate is sourced from PubChem (CID 4981603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).