2-butoxy-2-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid

C27H29NO5 — CID 70299031

IUPAC2-butoxy-2-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid
SMILESCCCCOC(C)(C(=O)O)c1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C27H29NO5/c1-3-4-18-32-27(2,26(29)30)20-13-15-21(16-14-20)31-19-17-28-22-9-5-7-11-24(22)33-25-12-8-6-10-23(25)28/h5-16H,3-4,17-19H2,1-2H3,(H,29,30)
InChIKeyRPVFNGSWANPFHP-UHFFFAOYSA-N
MW447.53 g/mol
LogP6.13
Rot. Bonds10

About 2-butoxy-2-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid

2-butoxy-2-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid (PubChem CID 70299031) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is 2-butoxy-2-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-butoxy-2-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid
PubChem CID70299031
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Name2-butoxy-2-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid
SMILESCCCCOC(C)(C(=O)O)c1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C27H29NO5/c1-3-4-18-32-27(2,26(29)30)20-13-15-21(16-14-20)31-19-17-28-22-9-5-7-11-24(22)33-25-12-8-6-10-23(25)28/h5-16H,3-4,17-19H2,1-2H3,(H,29,30)
InChIKeyRPVFNGSWANPFHP-UHFFFAOYSA-N
XLogP6.13
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-2-[4-(2-phenothiazin-10-ylethoxy)phenyl]propanoic acid
CID 142159585
10-[2-(4-methylphenoxy)ethyl]phenoxazine
CID 123668404
2-[4-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-hexoxypropanoic acid
CID 57206334
(2S)-2-hydroxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid
CID 11223055
CID 70035327
CID 70035327
(2S)-2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate
CID 59905798
methyl 3-[4-(2-phenoxazin-10-ylethoxy)phenyl]oxirane-2-carboxylate
CID 10272505
ethyl 2-[3-[4-(2-phenoxazin-10-ylethoxy)phenyl]butoxy]propanoate
CID 142646597
3-[4-(2-phenoxazin-10-ylethoxy)phenyl]-2-phenoxypropanoate
CID 18172360
2-ethoxy-2-(4-ethoxyphenyl)propanoic acid
CID 114990539
propan-2-yl 2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate
CID 142223958
10-(4-octoxyphenyl)phenoxazine
CID 58274116

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-2-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid?
The IUPAC name of 2-butoxy-2-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid (CID 70299031) is 2-butoxy-2-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-butoxy-2-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid?
The canonical SMILES for 2-butoxy-2-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid is CCCCOC(C)(C(=O)O)c1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 2-butoxy-2-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid?
The InChIKey is RPVFNGSWANPFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO5/c1-3-4-18-32-27(2,26(29)30)20-13-15-21(16-14-20)31-19-17-28-22-9-5-7-11-24(22)33-25-12-8-6-10-23(25)28/h5-16H,3-4,17-19H2,1-2H3,(H,29,30).
What are the key properties of 2-butoxy-2-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid?
2-butoxy-2-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid has a molecular weight of 447.53 g/mol, XLogP of 6.13, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-2-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid is sourced from PubChem (CID 70299031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).