(2,3-dibutoxy-4-propylphenyl) 2-methylprop-2-enoate

C21H32O4 — CID 70638662

IUPAC(2,3-dibutoxy-4-propylphenyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(CCC)c(OCCCC)c1OCCCC
InChIInChI=1S/C21H32O4/c1-6-9-14-23-19-17(11-8-3)12-13-18(25-21(22)16(4)5)20(19)24-15-10-7-2/h12-13H,4,6-11,14-15H2,1-3,5H3
InChIKeyLGPNTBPJHWWPFH-UHFFFAOYSA-N
MW348.48 g/mol
LogP5.48
Rot. Bonds12

About (2,3-dibutoxy-4-propylphenyl) 2-methylprop-2-enoate

(2,3-dibutoxy-4-propylphenyl) 2-methylprop-2-enoate (PubChem CID 70638662) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (2,3-dibutoxy-4-propylphenyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2,3-dibutoxy-4-propylphenyl) 2-methylprop-2-enoate
PubChem CID70638662
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(2,3-dibutoxy-4-propylphenyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(CCC)c(OCCCC)c1OCCCC
InChIInChI=1S/C21H32O4/c1-6-9-14-23-19-17(11-8-3)12-13-18(25-21(22)16(4)5)20(19)24-15-10-7-2/h12-13H,4,6-11,14-15H2,1-3,5H3
InChIKeyLGPNTBPJHWWPFH-UHFFFAOYSA-N
XLogP5.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,3-dibutoxy-4-propylphenyl) 2-methylprop-2-enoate 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

3-(2,3-diethoxy-4-propylphenyl)propyl 2-methylprop-2-enoate
CID 151563185
(2,3-diethoxy-4-propylphenyl) prop-2-enoate;2-methylprop-2-enoic acid
CID 18935688
(2-propylphenyl) 2-methylprop-2-enoate
CID 22709190
(2-octadecylphenyl) 2-methylprop-2-enoate
CID 141143341
(3-propan-2-yl-4-propylphenyl) 2-methylprop-2-enoate
CID 150431295
3-[4,6-dimethoxy-7-(2-methylprop-2-enoyloxy)dibenzothiophen-3-yl]propyl 2-methylprop-2-enoate
CID 170021269
[4-[4-(2-methylprop-2-enoyloxy)-3-octadecylphenyl]phenyl] 2-methylprop-2-enoate
CID 154596484
[4-(benzotriazol-2-yl)-3-hydroxy-2-octoxyphenyl] 2-methylprop-2-enoate
CID 145007464
[4-(4-hydroxy-3-nonylphenoxy)-2-nonylphenyl] 2-methylprop-2-enoate
CID 57273241
[2-butyl-4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 154596476
3-(2,3,4-trimethoxyphenyl)propyl 2-methylprop-2-enoate
CID 175430162
[4-[4-(2-methylprop-2-enoyloxy)-2-propylphenyl]phenyl] 2-methylprop-2-enoate
CID 154596457

Frequently Asked Questions

What is the IUPAC name of (2,3-dibutoxy-4-propylphenyl) 2-methylprop-2-enoate?
The IUPAC name of (2,3-dibutoxy-4-propylphenyl) 2-methylprop-2-enoate (CID 70638662) is (2,3-dibutoxy-4-propylphenyl) 2-methylprop-2-enoate.
What is the SMILES notation for (2,3-dibutoxy-4-propylphenyl) 2-methylprop-2-enoate?
The canonical SMILES for (2,3-dibutoxy-4-propylphenyl) 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(CCC)c(OCCCC)c1OCCCC.
What is the InChIKey of (2,3-dibutoxy-4-propylphenyl) 2-methylprop-2-enoate?
The InChIKey is LGPNTBPJHWWPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-6-9-14-23-19-17(11-8-3)12-13-18(25-21(22)16(4)5)20(19)24-15-10-7-2/h12-13H,4,6-11,14-15H2,1-3,5H3.
What are the key properties of (2,3-dibutoxy-4-propylphenyl) 2-methylprop-2-enoate?
(2,3-dibutoxy-4-propylphenyl) 2-methylprop-2-enoate has a molecular weight of 348.48 g/mol, XLogP of 5.48, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dibutoxy-4-propylphenyl) 2-methylprop-2-enoate is sourced from PubChem (CID 70638662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).