2-[N-ethoxy-3-methoxy-2-prop-2-enoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]anilino]acetaldehyde

C27H35NO8 — CID 57155045

IUPAC2-[N-ethoxy-3-methoxy-2-prop-2-enoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]anilino]acetaldehyde
SMILESC=CCOc1c(OC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1N(CC=O)OCC
InChIInChI=1S/C27H35NO8/c1-7-13-34-26-20(28(11-12-29)35-8-2)14-18(15-23(26)30-3)21-9-10-22(36-21)19-16-24(31-4)27(33-6)25(17-19)32-5/h7,12,14-17,21-22H,1,8-11,13H2,2-6H3
InChIKeyZYQMFRUWTGFYJS-UHFFFAOYSA-N
MW501.58 g/mol
LogP4.84
Rot. Bonds14

About 2-[N-ethoxy-3-methoxy-2-prop-2-enoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]anilino]acetaldehyde

2-[N-ethoxy-3-methoxy-2-prop-2-enoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]anilino]acetaldehyde (PubChem CID 57155045) has the molecular formula C27H35NO8 and a molecular weight of 501.58 g/mol. Its IUPAC name is 2-[N-ethoxy-3-methoxy-2-prop-2-enoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]anilino]acetaldehyde.

Molecular Properties

Compound Name2-[N-ethoxy-3-methoxy-2-prop-2-enoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]anilino]acetaldehyde
PubChem CID57155045
Molecular FormulaC27H35NO8
Molecular Weight501.58 g/mol
Exact Mass501.24
IUPAC Name2-[N-ethoxy-3-methoxy-2-prop-2-enoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]anilino]acetaldehyde
SMILESC=CCOc1c(OC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1N(CC=O)OCC
InChIInChI=1S/C27H35NO8/c1-7-13-34-26-20(28(11-12-29)35-8-2)14-18(15-23(26)30-3)21-9-10-22(36-21)19-16-24(31-4)27(33-6)25(17-19)32-5/h7,12,14-17,21-22H,1,8-11,13H2,2-6H3
InChIKeyZYQMFRUWTGFYJS-UHFFFAOYSA-N
XLogP4.84
TPSA84.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-ethoxy-3-methoxy-2-prop-2-enoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]anilino]acetaldehyde?
The IUPAC name of 2-[N-ethoxy-3-methoxy-2-prop-2-enoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]anilino]acetaldehyde (CID 57155045) is 2-[N-ethoxy-3-methoxy-2-prop-2-enoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]anilino]acetaldehyde.
What is the SMILES notation for 2-[N-ethoxy-3-methoxy-2-prop-2-enoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]anilino]acetaldehyde?
The canonical SMILES for 2-[N-ethoxy-3-methoxy-2-prop-2-enoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]anilino]acetaldehyde is C=CCOc1c(OC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1N(CC=O)OCC.
What is the InChIKey of 2-[N-ethoxy-3-methoxy-2-prop-2-enoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]anilino]acetaldehyde?
The InChIKey is ZYQMFRUWTGFYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO8/c1-7-13-34-26-20(28(11-12-29)35-8-2)14-18(15-23(26)30-3)21-9-10-22(36-21)19-16-24(31-4)27(33-6)25(17-19)32-5/h7,12,14-17,21-22H,1,8-11,13H2,2-6H3.
What are the key properties of 2-[N-ethoxy-3-methoxy-2-prop-2-enoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]anilino]acetaldehyde?
2-[N-ethoxy-3-methoxy-2-prop-2-enoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]anilino]acetaldehyde has a molecular weight of 501.58 g/mol, XLogP of 4.84, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-ethoxy-3-methoxy-2-prop-2-enoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]anilino]acetaldehyde is sourced from PubChem (CID 57155045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).