3-[4-(2-phenoxazin-10-ylethoxy)phenyl]-2-phenoxypropanoate

C29H24NO5- — CID 18172360

IUPAC3-[4-(2-phenoxazin-10-ylethoxy)phenyl]-2-phenoxypropanoate
SMILESO=C([O-])C(Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)Oc1ccccc1
InChIInChI=1S/C29H25NO5/c31-29(32)28(34-23-8-2-1-3-9-23)20-21-14-16-22(17-15-21)33-19-18-30-24-10-4-6-12-26(24)35-27-13-7-5-11-25(27)30/h1-17,28H,18-20H2,(H,31,32)/p-1
InChIKeyVAGWNGSZQAQBFP-UHFFFAOYSA-M
MW466.51 g/mol
LogP4.75
Rot. Bonds9

About 3-[4-(2-phenoxazin-10-ylethoxy)phenyl]-2-phenoxypropanoate

3-[4-(2-phenoxazin-10-ylethoxy)phenyl]-2-phenoxypropanoate (PubChem CID 18172360) has the molecular formula C29H24NO5- and a molecular weight of 466.51 g/mol. Its IUPAC name is 3-[4-(2-phenoxazin-10-ylethoxy)phenyl]-2-phenoxypropanoate.

Molecular Properties

Compound Name3-[4-(2-phenoxazin-10-ylethoxy)phenyl]-2-phenoxypropanoate
PubChem CID18172360
Molecular FormulaC29H24NO5-
Molecular Weight466.51 g/mol
Exact Mass466.17
IUPAC Name3-[4-(2-phenoxazin-10-ylethoxy)phenyl]-2-phenoxypropanoate
SMILESO=C([O-])C(Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)Oc1ccccc1
InChIInChI=1S/C29H25NO5/c31-29(32)28(34-23-8-2-1-3-9-23)20-21-14-16-22(17-15-21)33-19-18-30-24-10-4-6-12-26(24)35-27-13-7-5-11-25(27)30/h1-17,28H,18-20H2,(H,31,32)/p-1
InChIKeyVAGWNGSZQAQBFP-UHFFFAOYSA-M
XLogP4.75
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 54.75
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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Related Compounds

(2S)-2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate
CID 59905798
(2S)-2-hydroxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid
CID 11223055
propan-2-yl 2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate
CID 142223958
3-[4-[2-(6H-benzo[c][1,5]benzoxazepin-11-yl)ethoxy]phenyl]-2-propoxypropanoic acid
CID 18411744
10-[2-(4-methylphenoxy)ethyl]phenoxazine
CID 123668404
2-methoxy-3-[4-[2-(8-oxa-4,12-dithia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)ethoxy]phenyl]propanoic acid
CID 22742969
sodium 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-propoxypropanoate
CID 23679094
sodium 2-butoxy-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]propanoate
CID 23671232
(2R)-3-(4-ethoxyphenyl)-2-phenoxypropanoic acid
CID 100544078
(2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
CID 58822722
2-butoxy-2-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid
CID 70299031
methyl 3-[4-(2-phenoxazin-10-ylethoxy)phenyl]oxirane-2-carboxylate
CID 10272505

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-phenoxazin-10-ylethoxy)phenyl]-2-phenoxypropanoate?
The IUPAC name of 3-[4-(2-phenoxazin-10-ylethoxy)phenyl]-2-phenoxypropanoate (CID 18172360) is 3-[4-(2-phenoxazin-10-ylethoxy)phenyl]-2-phenoxypropanoate.
What is the SMILES notation for 3-[4-(2-phenoxazin-10-ylethoxy)phenyl]-2-phenoxypropanoate?
The canonical SMILES for 3-[4-(2-phenoxazin-10-ylethoxy)phenyl]-2-phenoxypropanoate is O=C([O-])C(Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)Oc1ccccc1.
What is the InChIKey of 3-[4-(2-phenoxazin-10-ylethoxy)phenyl]-2-phenoxypropanoate?
The InChIKey is VAGWNGSZQAQBFP-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H25NO5/c31-29(32)28(34-23-8-2-1-3-9-23)20-21-14-16-22(17-15-21)33-19-18-30-24-10-4-6-12-26(24)35-27-13-7-5-11-25(27)30/h1-17,28H,18-20H2,(H,31,32)/p-1.
What are the key properties of 3-[4-(2-phenoxazin-10-ylethoxy)phenyl]-2-phenoxypropanoate?
3-[4-(2-phenoxazin-10-ylethoxy)phenyl]-2-phenoxypropanoate has a molecular weight of 466.51 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-phenoxazin-10-ylethoxy)phenyl]-2-phenoxypropanoate is sourced from PubChem (CID 18172360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).