[6-[1-[3,4-diethoxy-2-(2-methylprop-2-enoyloxy)phenyl]propyl]-2,3-diethoxyphenyl] 2-methylprop-2-enoate

C31H40O8 — CID 67798557

IUPAC[6-[1-[3,4-diethoxy-2-(2-methylprop-2-enoyloxy)phenyl]propyl]-2,3-diethoxyphenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c(C(CC)c2ccc(OCC)c(OCC)c2OC(=O)C(=C)C)ccc(OCC)c1OCC
InChIInChI=1S/C31H40O8/c1-10-21(22-15-17-24(34-11-2)28(36-13-4)26(22)38-30(32)19(6)7)23-16-18-25(35-12-3)29(37-14-5)27(23)39-31(33)20(8)9/h15-18,21H,6,8,10-14H2,1-5,7,9H3
InChIKeyDXMXJFFDVNXFRN-UHFFFAOYSA-N
MW540.65 g/mol
LogP6.79
Rot. Bonds15

About [6-[1-[3,4-diethoxy-2-(2-methylprop-2-enoyloxy)phenyl]propyl]-2,3-diethoxyphenyl] 2-methylprop-2-enoate

[6-[1-[3,4-diethoxy-2-(2-methylprop-2-enoyloxy)phenyl]propyl]-2,3-diethoxyphenyl] 2-methylprop-2-enoate (PubChem CID 67798557) has the molecular formula C31H40O8 and a molecular weight of 540.65 g/mol. Its IUPAC name is [6-[1-[3,4-diethoxy-2-(2-methylprop-2-enoyloxy)phenyl]propyl]-2,3-diethoxyphenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[6-[1-[3,4-diethoxy-2-(2-methylprop-2-enoyloxy)phenyl]propyl]-2,3-diethoxyphenyl] 2-methylprop-2-enoate
PubChem CID67798557
Molecular FormulaC31H40O8
Molecular Weight540.65 g/mol
Exact Mass540.27
IUPAC Name[6-[1-[3,4-diethoxy-2-(2-methylprop-2-enoyloxy)phenyl]propyl]-2,3-diethoxyphenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c(C(CC)c2ccc(OCC)c(OCC)c2OC(=O)C(=C)C)ccc(OCC)c1OCC
InChIInChI=1S/C31H40O8/c1-10-21(22-15-17-24(34-11-2)28(36-13-4)26(22)38-30(32)19(6)7)23-16-18-25(35-12-3)29(37-14-5)27(23)39-31(33)20(8)9/h15-18,21H,6,8,10-14H2,1-5,7,9H3
InChIKeyDXMXJFFDVNXFRN-UHFFFAOYSA-N
XLogP6.79
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.65
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [6-[1-[3,4-diethoxy-2-(2-methylprop-2-enoyloxy)phenyl]propyl]-2,3-diethoxyphenyl] 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

[4-[1-[2,3-diethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-1-phenylethyl]-2,3-diethoxyphenyl] 2-methylprop-2-enoate
CID 158869616
(4-ethoxyphenyl) 2-methylprop-2-enoate
CID 54374861
2-ethoxy-4-(2-methylprop-2-enoyloxy)benzoic acid;hydrochloride
CID 69497171
[2,3,6-triethoxy-4-[9-[2,3,5-triethoxy-4-(2-methylprop-2-enoyloxy)phenyl]fluoren-9-yl]phenyl] 2-methylprop-2-enoate
CID 87448243
3-(2,3,4-triethoxyphenyl)hexanoic acid
CID 83958183
[4-[9-[2,5-diethoxy-3-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]fluoren-9-yl]-3,6-diethoxy-2-ethylphenyl] 2-methylprop-2-enoate
CID 87975556
(2,3-dibutoxy-4-propylphenyl) 2-methylprop-2-enoate
CID 70638662
[3-ethoxy-4-[2-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
CID 24821962
(2,3-diethoxyphenyl) acetate
CID 19833387
[3,6-dimethyl-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 140889355
2-ethyl-3-(2-methylprop-2-enoyloxy)terephthalic acid
CID 159353007
(2,3-diethoxy-4-propylphenyl) prop-2-enoate;2-methylprop-2-enoic acid
CID 18935688

Frequently Asked Questions

What is the IUPAC name of [6-[1-[3,4-diethoxy-2-(2-methylprop-2-enoyloxy)phenyl]propyl]-2,3-diethoxyphenyl] 2-methylprop-2-enoate?
The IUPAC name of [6-[1-[3,4-diethoxy-2-(2-methylprop-2-enoyloxy)phenyl]propyl]-2,3-diethoxyphenyl] 2-methylprop-2-enoate (CID 67798557) is [6-[1-[3,4-diethoxy-2-(2-methylprop-2-enoyloxy)phenyl]propyl]-2,3-diethoxyphenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [6-[1-[3,4-diethoxy-2-(2-methylprop-2-enoyloxy)phenyl]propyl]-2,3-diethoxyphenyl] 2-methylprop-2-enoate?
The canonical SMILES for [6-[1-[3,4-diethoxy-2-(2-methylprop-2-enoyloxy)phenyl]propyl]-2,3-diethoxyphenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1c(C(CC)c2ccc(OCC)c(OCC)c2OC(=O)C(=C)C)ccc(OCC)c1OCC.
What is the InChIKey of [6-[1-[3,4-diethoxy-2-(2-methylprop-2-enoyloxy)phenyl]propyl]-2,3-diethoxyphenyl] 2-methylprop-2-enoate?
The InChIKey is DXMXJFFDVNXFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O8/c1-10-21(22-15-17-24(34-11-2)28(36-13-4)26(22)38-30(32)19(6)7)23-16-18-25(35-12-3)29(37-14-5)27(23)39-31(33)20(8)9/h15-18,21H,6,8,10-14H2,1-5,7,9H3.
What are the key properties of [6-[1-[3,4-diethoxy-2-(2-methylprop-2-enoyloxy)phenyl]propyl]-2,3-diethoxyphenyl] 2-methylprop-2-enoate?
[6-[1-[3,4-diethoxy-2-(2-methylprop-2-enoyloxy)phenyl]propyl]-2,3-diethoxyphenyl] 2-methylprop-2-enoate has a molecular weight of 540.65 g/mol, XLogP of 6.79, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1-[3,4-diethoxy-2-(2-methylprop-2-enoyloxy)phenyl]propyl]-2,3-diethoxyphenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 67798557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).