ethyl 2-(methoxymethyl)-3-[4-(3-phenanthren-9-ylprop-2-enoxy)phenyl]propanoate

C30H30O4 — CID 72502812

IUPACethyl 2-(methoxymethyl)-3-[4-(3-phenanthren-9-ylprop-2-enoxy)phenyl]propanoate
SMILESCCOC(=O)C(COC)Cc1ccc(OCC=Cc2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C30H30O4/c1-3-33-30(31)25(21-32-2)19-22-14-16-26(17-15-22)34-18-8-10-24-20-23-9-4-5-11-27(23)29-13-7-6-12-28(24)29/h4-17,20,25H,3,18-19,21H2,1-2H3
InChIKeyYEYRIEVADBQOSX-UHFFFAOYSA-N
MW454.57 g/mol
LogP6.45
Rot. Bonds10

About ethyl 2-(methoxymethyl)-3-[4-(3-phenanthren-9-ylprop-2-enoxy)phenyl]propanoate

ethyl 2-(methoxymethyl)-3-[4-(3-phenanthren-9-ylprop-2-enoxy)phenyl]propanoate (PubChem CID 72502812) has the molecular formula C30H30O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is ethyl 2-(methoxymethyl)-3-[4-(3-phenanthren-9-ylprop-2-enoxy)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-(methoxymethyl)-3-[4-(3-phenanthren-9-ylprop-2-enoxy)phenyl]propanoate
PubChem CID72502812
Molecular FormulaC30H30O4
Molecular Weight454.57 g/mol
Exact Mass454.21
IUPAC Nameethyl 2-(methoxymethyl)-3-[4-(3-phenanthren-9-ylprop-2-enoxy)phenyl]propanoate
SMILESCCOC(=O)C(COC)Cc1ccc(OCC=Cc2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C30H30O4/c1-3-33-30(31)25(21-32-2)19-22-14-16-26(17-15-22)34-18-8-10-24-20-23-9-4-5-11-27(23)29-13-7-6-12-28(24)29/h4-17,20,25H,3,18-19,21H2,1-2H3
InChIKeyYEYRIEVADBQOSX-UHFFFAOYSA-N
XLogP6.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(methoxymethyl)-3-[4-(3-phenanthren-9-ylprop-2-enoxy)phenyl]propanoate?
The IUPAC name of ethyl 2-(methoxymethyl)-3-[4-(3-phenanthren-9-ylprop-2-enoxy)phenyl]propanoate (CID 72502812) is ethyl 2-(methoxymethyl)-3-[4-(3-phenanthren-9-ylprop-2-enoxy)phenyl]propanoate.
What is the SMILES notation for ethyl 2-(methoxymethyl)-3-[4-(3-phenanthren-9-ylprop-2-enoxy)phenyl]propanoate?
The canonical SMILES for ethyl 2-(methoxymethyl)-3-[4-(3-phenanthren-9-ylprop-2-enoxy)phenyl]propanoate is CCOC(=O)C(COC)Cc1ccc(OCC=Cc2cc3ccccc3c3ccccc23)cc1.
What is the InChIKey of ethyl 2-(methoxymethyl)-3-[4-(3-phenanthren-9-ylprop-2-enoxy)phenyl]propanoate?
The InChIKey is YEYRIEVADBQOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O4/c1-3-33-30(31)25(21-32-2)19-22-14-16-26(17-15-22)34-18-8-10-24-20-23-9-4-5-11-27(23)29-13-7-6-12-28(24)29/h4-17,20,25H,3,18-19,21H2,1-2H3.
What are the key properties of ethyl 2-(methoxymethyl)-3-[4-(3-phenanthren-9-ylprop-2-enoxy)phenyl]propanoate?
ethyl 2-(methoxymethyl)-3-[4-(3-phenanthren-9-ylprop-2-enoxy)phenyl]propanoate has a molecular weight of 454.57 g/mol, XLogP of 6.45, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(methoxymethyl)-3-[4-(3-phenanthren-9-ylprop-2-enoxy)phenyl]propanoate is sourced from PubChem (CID 72502812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).