(4-methoxyphenyl) 3-butoxybenzoate

C18H20O4 — CID 23012333

IUPAC(4-methoxyphenyl) 3-butoxybenzoate
SMILESCCCCOc1cccc(C(=O)Oc2ccc(OC)cc2)c1
InChIInChI=1S/C18H20O4/c1-3-4-12-21-17-7-5-6-14(13-17)18(19)22-16-10-8-15(20-2)9-11-16/h5-11,13H,3-4,12H2,1-2H3
InChIKeyDGWOZSMYHYLMIR-UHFFFAOYSA-N
MW300.35 g/mol
LogP4.09
Rot. Bonds7

About (4-methoxyphenyl) 3-butoxybenzoate

(4-methoxyphenyl) 3-butoxybenzoate (PubChem CID 23012333) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is (4-methoxyphenyl) 3-butoxybenzoate.

Molecular Properties

Compound Name(4-methoxyphenyl) 3-butoxybenzoate
PubChem CID23012333
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name(4-methoxyphenyl) 3-butoxybenzoate
SMILESCCCCOc1cccc(C(=O)Oc2ccc(OC)cc2)c1
InChIInChI=1S/C18H20O4/c1-3-4-12-21-17-7-5-6-14(13-17)18(19)22-16-10-8-15(20-2)9-11-16/h5-11,13H,3-4,12H2,1-2H3
InChIKeyDGWOZSMYHYLMIR-UHFFFAOYSA-N
XLogP4.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-methoxyphenyl) 3-butoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-iodophenyl) 3-butoxybenzoate
CID 17086611
3-O-(4-methoxyphenyl) 1-O-nonyl benzene-1,3-dicarboxylate
CID 91740458
(4-methoxyphenyl) 4-pentoxybenzoate
CID 23011479
ethyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17131146
(2-methylphenyl) 3-butoxybenzoate
CID 23012315
phenyl 3-methoxy-5-octadecoxybenzoate
CID 57004743
propyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17169670
methyl 3-octoxybenzoate
CID 72706029
[4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 101022439
(4-methoxyphenyl) 4-hexadecoxybenzoate
CID 4038467
3-(4-butoxybenzoyl)oxybenzoic acid
CID 54855226
3-[4-(4-decoxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 146037895

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 3-butoxybenzoate?
The IUPAC name of (4-methoxyphenyl) 3-butoxybenzoate (CID 23012333) is (4-methoxyphenyl) 3-butoxybenzoate.
What is the SMILES notation for (4-methoxyphenyl) 3-butoxybenzoate?
The canonical SMILES for (4-methoxyphenyl) 3-butoxybenzoate is CCCCOc1cccc(C(=O)Oc2ccc(OC)cc2)c1.
What is the InChIKey of (4-methoxyphenyl) 3-butoxybenzoate?
The InChIKey is DGWOZSMYHYLMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-3-4-12-21-17-7-5-6-14(13-17)18(19)22-16-10-8-15(20-2)9-11-16/h5-11,13H,3-4,12H2,1-2H3.
What are the key properties of (4-methoxyphenyl) 3-butoxybenzoate?
(4-methoxyphenyl) 3-butoxybenzoate has a molecular weight of 300.35 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 3-butoxybenzoate is sourced from PubChem (CID 23012333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).