[6-[2-(3,4-diethoxy-2-prop-2-enoyloxyphenyl)propan-2-yl]-2,3-diethoxyphenyl] prop-2-enoate

C29H36O8 — CID 67764266

IUPAC[6-[2-(3,4-diethoxy-2-prop-2-enoyloxyphenyl)propan-2-yl]-2,3-diethoxyphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1c(C(C)(C)c2ccc(OCC)c(OCC)c2OC(=O)C=C)ccc(OCC)c1OCC
InChIInChI=1S/C29H36O8/c1-9-23(30)36-25-19(15-17-21(32-11-3)27(25)34-13-5)29(7,8)20-16-18-22(33-12-4)28(35-14-6)26(20)37-24(31)10-2/h9-10,15-18H,1-2,11-14H2,3-8H3
InChIKeyGTNZMLVEQSTEDV-UHFFFAOYSA-N
MW512.60 g/mol
LogP5.79
Rot. Bonds14

About [6-[2-(3,4-diethoxy-2-prop-2-enoyloxyphenyl)propan-2-yl]-2,3-diethoxyphenyl] prop-2-enoate

[6-[2-(3,4-diethoxy-2-prop-2-enoyloxyphenyl)propan-2-yl]-2,3-diethoxyphenyl] prop-2-enoate (PubChem CID 67764266) has the molecular formula C29H36O8 and a molecular weight of 512.60 g/mol. Its IUPAC name is [6-[2-(3,4-diethoxy-2-prop-2-enoyloxyphenyl)propan-2-yl]-2,3-diethoxyphenyl] prop-2-enoate.

Molecular Properties

Compound Name[6-[2-(3,4-diethoxy-2-prop-2-enoyloxyphenyl)propan-2-yl]-2,3-diethoxyphenyl] prop-2-enoate
PubChem CID67764266
Molecular FormulaC29H36O8
Molecular Weight512.60 g/mol
Exact Mass512.24
IUPAC Name[6-[2-(3,4-diethoxy-2-prop-2-enoyloxyphenyl)propan-2-yl]-2,3-diethoxyphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1c(C(C)(C)c2ccc(OCC)c(OCC)c2OC(=O)C=C)ccc(OCC)c1OCC
InChIInChI=1S/C29H36O8/c1-9-23(30)36-25-19(15-17-21(32-11-3)27(25)34-13-5)29(7,8)20-16-18-22(33-12-4)28(35-14-6)26(20)37-24(31)10-2/h9-10,15-18H,1-2,11-14H2,3-8H3
InChIKeyGTNZMLVEQSTEDV-UHFFFAOYSA-N
XLogP5.79
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.60
LogP ≤ 55.79
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'}

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Frequently Asked Questions

What is the IUPAC name of [6-[2-(3,4-diethoxy-2-prop-2-enoyloxyphenyl)propan-2-yl]-2,3-diethoxyphenyl] prop-2-enoate?
The IUPAC name of [6-[2-(3,4-diethoxy-2-prop-2-enoyloxyphenyl)propan-2-yl]-2,3-diethoxyphenyl] prop-2-enoate (CID 67764266) is [6-[2-(3,4-diethoxy-2-prop-2-enoyloxyphenyl)propan-2-yl]-2,3-diethoxyphenyl] prop-2-enoate.
What is the SMILES notation for [6-[2-(3,4-diethoxy-2-prop-2-enoyloxyphenyl)propan-2-yl]-2,3-diethoxyphenyl] prop-2-enoate?
The canonical SMILES for [6-[2-(3,4-diethoxy-2-prop-2-enoyloxyphenyl)propan-2-yl]-2,3-diethoxyphenyl] prop-2-enoate is C=CC(=O)Oc1c(C(C)(C)c2ccc(OCC)c(OCC)c2OC(=O)C=C)ccc(OCC)c1OCC.
What is the InChIKey of [6-[2-(3,4-diethoxy-2-prop-2-enoyloxyphenyl)propan-2-yl]-2,3-diethoxyphenyl] prop-2-enoate?
The InChIKey is GTNZMLVEQSTEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O8/c1-9-23(30)36-25-19(15-17-21(32-11-3)27(25)34-13-5)29(7,8)20-16-18-22(33-12-4)28(35-14-6)26(20)37-24(31)10-2/h9-10,15-18H,1-2,11-14H2,3-8H3.
What are the key properties of [6-[2-(3,4-diethoxy-2-prop-2-enoyloxyphenyl)propan-2-yl]-2,3-diethoxyphenyl] prop-2-enoate?
[6-[2-(3,4-diethoxy-2-prop-2-enoyloxyphenyl)propan-2-yl]-2,3-diethoxyphenyl] prop-2-enoate has a molecular weight of 512.60 g/mol, XLogP of 5.79, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(3,4-diethoxy-2-prop-2-enoyloxyphenyl)propan-2-yl]-2,3-diethoxyphenyl] prop-2-enoate is sourced from PubChem (CID 67764266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).