(4-methoxycarbonylphenyl) 4-butoxybenzoate

C19H20O5 — CID 2833476

IUPAC(4-methoxycarbonylphenyl) 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C19H20O5/c1-3-4-13-23-16-9-5-15(6-10-16)19(21)24-17-11-7-14(8-12-17)18(20)22-2/h5-12H,3-4,13H2,1-2H3
InChIKeyOYSAVMPXFTWUNB-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.87
Rot. Bonds7

About (4-methoxycarbonylphenyl) 4-butoxybenzoate

(4-methoxycarbonylphenyl) 4-butoxybenzoate (PubChem CID 2833476) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 4-butoxybenzoate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 4-butoxybenzoate
PubChem CID2833476
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Name(4-methoxycarbonylphenyl) 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C19H20O5/c1-3-4-13-23-16-9-5-15(6-10-16)19(21)24-17-11-7-14(8-12-17)18(20)22-2/h5-12H,3-4,13H2,1-2H3
InChIKeyOYSAVMPXFTWUNB-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': '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-methoxyphenyl) 4-pentoxybenzoate
CID 23011479
(4-methylphenyl) 4-butoxybenzoate
CID 23011518
[4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 101022439
(4-methoxyphenyl) 4-hexadecoxybenzoate
CID 4038467
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 4-butoxybenzoate?
The IUPAC name of (4-methoxycarbonylphenyl) 4-butoxybenzoate (CID 2833476) is (4-methoxycarbonylphenyl) 4-butoxybenzoate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 4-butoxybenzoate?
The canonical SMILES for (4-methoxycarbonylphenyl) 4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) 4-butoxybenzoate?
The InChIKey is OYSAVMPXFTWUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5/c1-3-4-13-23-16-9-5-15(6-10-16)19(21)24-17-11-7-14(8-12-17)18(20)22-2/h5-12H,3-4,13H2,1-2H3.
What are the key properties of (4-methoxycarbonylphenyl) 4-butoxybenzoate?
(4-methoxycarbonylphenyl) 4-butoxybenzoate 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 (4-methoxycarbonylphenyl) 4-butoxybenzoate is sourced from PubChem (CID 2833476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).