(3-propoxycarbonylphenyl) 3-propan-2-yloxybenzoate

C20H22O5 — CID 17169726

IUPAC(3-propoxycarbonylphenyl) 3-propan-2-yloxybenzoate
SMILESCCCOC(=O)c1cccc(OC(=O)c2cccc(OC(C)C)c2)c1
InChIInChI=1S/C20H22O5/c1-4-11-23-19(21)15-7-5-10-18(12-15)25-20(22)16-8-6-9-17(13-16)24-14(2)3/h5-10,12-14H,4,11H2,1-3H3
InChIKeyFFYZYBWAEZEDJC-UHFFFAOYSA-N
MW342.39 g/mol
LogP4.26
Rot. Bonds7

About (3-propoxycarbonylphenyl) 3-propan-2-yloxybenzoate

(3-propoxycarbonylphenyl) 3-propan-2-yloxybenzoate (PubChem CID 17169726) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is (3-propoxycarbonylphenyl) 3-propan-2-yloxybenzoate.

Molecular Properties

Compound Name(3-propoxycarbonylphenyl) 3-propan-2-yloxybenzoate
PubChem CID17169726
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name(3-propoxycarbonylphenyl) 3-propan-2-yloxybenzoate
SMILESCCCOC(=O)c1cccc(OC(=O)c2cccc(OC(C)C)c2)c1
InChIInChI=1S/C20H22O5/c1-4-11-23-19(21)15-7-5-10-18(12-15)25-20(22)16-8-6-9-17(13-16)24-14(2)3/h5-10,12-14H,4,11H2,1-3H3
InChIKeyFFYZYBWAEZEDJC-UHFFFAOYSA-N
XLogP4.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 54.26
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-ethoxybenzoate
CID 17169687
propyl 3-(3-chlorobenzoyl)oxybenzoate
CID 17169663
propyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17169670
propyl 3-[4-(2-methoxyethoxy)benzoyl]oxybenzoate
CID 17169702
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-propoxybenzoate
CID 17161878
(3-propoxycarbonylphenyl) 2-chlorobenzoate
CID 17169617
(3-propoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate
CID 17169693
3-O-(3,5-difluorophenyl) 1-O-propyl benzene-1,3-dicarboxylate
CID 91731173
[3-(2-methoxyethoxycarbonyl)phenyl] 2-propan-2-yloxybenzoate
CID 17170897
propan-2-yl 3-(4-propan-2-yloxybenzoyl)oxybenzoate
CID 17162418
butan-2-yl 3-propan-2-yloxybenzoate
CID 82186277
phenyl 3-(2-methylbutanoyloxy)benzoate
CID 59817149

Frequently Asked Questions

What is the IUPAC name of (3-propoxycarbonylphenyl) 3-propan-2-yloxybenzoate?
The IUPAC name of (3-propoxycarbonylphenyl) 3-propan-2-yloxybenzoate (CID 17169726) is (3-propoxycarbonylphenyl) 3-propan-2-yloxybenzoate.
What is the SMILES notation for (3-propoxycarbonylphenyl) 3-propan-2-yloxybenzoate?
The canonical SMILES for (3-propoxycarbonylphenyl) 3-propan-2-yloxybenzoate is CCCOC(=O)c1cccc(OC(=O)c2cccc(OC(C)C)c2)c1.
What is the InChIKey of (3-propoxycarbonylphenyl) 3-propan-2-yloxybenzoate?
The InChIKey is FFYZYBWAEZEDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5/c1-4-11-23-19(21)15-7-5-10-18(12-15)25-20(22)16-8-6-9-17(13-16)24-14(2)3/h5-10,12-14H,4,11H2,1-3H3.
What are the key properties of (3-propoxycarbonylphenyl) 3-propan-2-yloxybenzoate?
(3-propoxycarbonylphenyl) 3-propan-2-yloxybenzoate has a molecular weight of 342.39 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propoxycarbonylphenyl) 3-propan-2-yloxybenzoate is sourced from PubChem (CID 17169726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).