(3-propoxycarbonylphenyl) 3-ethoxybenzoate

C19H20O5 — CID 17169687

IUPAC(3-propoxycarbonylphenyl) 3-ethoxybenzoate
SMILESCCCOC(=O)c1cccc(OC(=O)c2cccc(OCC)c2)c1
InChIInChI=1S/C19H20O5/c1-3-11-23-18(20)14-7-6-10-17(13-14)24-19(21)15-8-5-9-16(12-15)22-4-2/h5-10,12-13H,3-4,11H2,1-2H3
InChIKeyIWAJZPHTGFANCC-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.87
Rot. Bonds7

About (3-propoxycarbonylphenyl) 3-ethoxybenzoate

(3-propoxycarbonylphenyl) 3-ethoxybenzoate (PubChem CID 17169687) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is (3-propoxycarbonylphenyl) 3-ethoxybenzoate.

Molecular Properties

Compound Name(3-propoxycarbonylphenyl) 3-ethoxybenzoate
PubChem CID17169687
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Name(3-propoxycarbonylphenyl) 3-ethoxybenzoate
SMILESCCCOC(=O)c1cccc(OC(=O)c2cccc(OCC)c2)c1
InChIInChI=1S/C19H20O5/c1-3-11-23-18(20)14-7-6-10-17(13-14)24-19(21)15-8-5-9-16(12-15)22-4-2/h5-10,12-13H,3-4,11H2,1-2H3
InChIKeyIWAJZPHTGFANCC-UHFFFAOYSA-N
XLogP3.87
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.87
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

(3-propoxycarbonylphenyl) 3-propan-2-yloxybenzoate
CID 17169726
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-propoxybenzoate
CID 17161878
propyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17169670
propyl 3-(3-chlorobenzoyl)oxybenzoate
CID 17169663
(3-methoxycarbonylphenyl) 3-ethoxybenzoate
CID 4981603
propyl 3-[4-(2-methoxyethoxy)benzoyl]oxybenzoate
CID 17169702
ethyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17131146
(3-propoxycarbonylphenyl) 2-chlorobenzoate
CID 17169617
2-(butylamino)ethyl 3-ethoxybenzoate
CID 82532358
(3-acetamidophenyl) 3-ethoxybenzoate
CID 780025
ethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17131145
3-O-(3,5-difluorophenyl) 1-O-propyl benzene-1,3-dicarboxylate
CID 91731173

Frequently Asked Questions

What is the IUPAC name of (3-propoxycarbonylphenyl) 3-ethoxybenzoate?
The IUPAC name of (3-propoxycarbonylphenyl) 3-ethoxybenzoate (CID 17169687) is (3-propoxycarbonylphenyl) 3-ethoxybenzoate.
What is the SMILES notation for (3-propoxycarbonylphenyl) 3-ethoxybenzoate?
The canonical SMILES for (3-propoxycarbonylphenyl) 3-ethoxybenzoate is CCCOC(=O)c1cccc(OC(=O)c2cccc(OCC)c2)c1.
What is the InChIKey of (3-propoxycarbonylphenyl) 3-ethoxybenzoate?
The InChIKey is IWAJZPHTGFANCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5/c1-3-11-23-18(20)14-7-6-10-17(13-14)24-19(21)15-8-5-9-16(12-15)22-4-2/h5-10,12-13H,3-4,11H2,1-2H3.
What are the key properties of (3-propoxycarbonylphenyl) 3-ethoxybenzoate?
(3-propoxycarbonylphenyl) 3-ethoxybenzoate has a molecular weight of 328.36 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propoxycarbonylphenyl) 3-ethoxybenzoate is sourced from PubChem (CID 17169687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).