ethyl 2-[3-[4-(2-phenoxazin-10-ylethoxy)phenyl]butoxy]propanoate

C29H33NO5 — CID 142646597

IUPACethyl 2-[3-[4-(2-phenoxazin-10-ylethoxy)phenyl]butoxy]propanoate
SMILESCCOC(=O)C(C)OCCC(C)c1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C29H33NO5/c1-4-32-29(31)22(3)33-19-17-21(2)23-13-15-24(16-14-23)34-20-18-30-25-9-5-7-11-27(25)35-28-12-8-6-10-26(28)30/h5-16,21-22H,4,17-20H2,1-3H3
InChIKeyAXTKFDBWCIGBRB-UHFFFAOYSA-N
MW475.59 g/mol
LogP6.47
Rot. Bonds11

About ethyl 2-[3-[4-(2-phenoxazin-10-ylethoxy)phenyl]butoxy]propanoate

ethyl 2-[3-[4-(2-phenoxazin-10-ylethoxy)phenyl]butoxy]propanoate (PubChem CID 142646597) has the molecular formula C29H33NO5 and a molecular weight of 475.59 g/mol. Its IUPAC name is ethyl 2-[3-[4-(2-phenoxazin-10-ylethoxy)phenyl]butoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-[4-(2-phenoxazin-10-ylethoxy)phenyl]butoxy]propanoate
PubChem CID142646597
Molecular FormulaC29H33NO5
Molecular Weight475.59 g/mol
Exact Mass475.24
IUPAC Nameethyl 2-[3-[4-(2-phenoxazin-10-ylethoxy)phenyl]butoxy]propanoate
SMILESCCOC(=O)C(C)OCCC(C)c1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C29H33NO5/c1-4-32-29(31)22(3)33-19-17-21(2)23-13-15-24(16-14-23)34-20-18-30-25-9-5-7-11-27(25)35-28-12-8-6-10-26(28)30/h5-16,21-22H,4,17-20H2,1-3H3
InChIKeyAXTKFDBWCIGBRB-UHFFFAOYSA-N
XLogP6.47
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_666_B(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-(2-phenoxazin-10-ylethoxy)phenyl]butoxy]propanoate?
The IUPAC name of ethyl 2-[3-[4-(2-phenoxazin-10-ylethoxy)phenyl]butoxy]propanoate (CID 142646597) is ethyl 2-[3-[4-(2-phenoxazin-10-ylethoxy)phenyl]butoxy]propanoate.
What is the SMILES notation for ethyl 2-[3-[4-(2-phenoxazin-10-ylethoxy)phenyl]butoxy]propanoate?
The canonical SMILES for ethyl 2-[3-[4-(2-phenoxazin-10-ylethoxy)phenyl]butoxy]propanoate is CCOC(=O)C(C)OCCC(C)c1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of ethyl 2-[3-[4-(2-phenoxazin-10-ylethoxy)phenyl]butoxy]propanoate?
The InChIKey is AXTKFDBWCIGBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO5/c1-4-32-29(31)22(3)33-19-17-21(2)23-13-15-24(16-14-23)34-20-18-30-25-9-5-7-11-27(25)35-28-12-8-6-10-26(28)30/h5-16,21-22H,4,17-20H2,1-3H3.
What are the key properties of ethyl 2-[3-[4-(2-phenoxazin-10-ylethoxy)phenyl]butoxy]propanoate?
ethyl 2-[3-[4-(2-phenoxazin-10-ylethoxy)phenyl]butoxy]propanoate has a molecular weight of 475.59 g/mol, XLogP of 6.47, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-(2-phenoxazin-10-ylethoxy)phenyl]butoxy]propanoate is sourced from PubChem (CID 142646597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).