3-[4-[2-(6H-benzo[c][1,5]benzoxazepin-11-yl)ethoxy]phenyl]-2-propoxypropanoic acid

C27H29NO5 — CID 18411744

IUPAC3-[4-[2-(6H-benzo[c][1,5]benzoxazepin-11-yl)ethoxy]phenyl]-2-propoxypropanoic acid
SMILESCCCOC(Cc1ccc(OCCN2c3ccccc3COc3ccccc32)cc1)C(=O)O
InChIInChI=1S/C27H29NO5/c1-2-16-32-26(27(29)30)18-20-11-13-22(14-12-20)31-17-15-28-23-8-4-3-7-21(23)19-33-25-10-6-5-9-24(25)28/h3-14,26H,2,15-19H2,1H3,(H,29,30)
InChIKeyNFSITWVGINBVPG-UHFFFAOYSA-N
MW447.53 g/mol
LogP5.22
Rot. Bonds10

About 3-[4-[2-(6H-benzo[c][1,5]benzoxazepin-11-yl)ethoxy]phenyl]-2-propoxypropanoic acid

3-[4-[2-(6H-benzo[c][1,5]benzoxazepin-11-yl)ethoxy]phenyl]-2-propoxypropanoic acid (PubChem CID 18411744) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is 3-[4-[2-(6H-benzo[c][1,5]benzoxazepin-11-yl)ethoxy]phenyl]-2-propoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-(6H-benzo[c][1,5]benzoxazepin-11-yl)ethoxy]phenyl]-2-propoxypropanoic acid
PubChem CID18411744
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Name3-[4-[2-(6H-benzo[c][1,5]benzoxazepin-11-yl)ethoxy]phenyl]-2-propoxypropanoic acid
SMILESCCCOC(Cc1ccc(OCCN2c3ccccc3COc3ccccc32)cc1)C(=O)O
InChIInChI=1S/C27H29NO5/c1-2-16-32-26(27(29)30)18-20-11-13-22(14-12-20)31-17-15-28-23-8-4-3-7-21(23)19-33-25-10-6-5-9-24(25)28/h3-14,26H,2,15-19H2,1H3,(H,29,30)
InChIKeyNFSITWVGINBVPG-UHFFFAOYSA-N
XLogP5.22
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 ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-[2-(6H-benzo[c][1,5]benzoxazepin-11-yl)ethoxy]phenyl]-2-propoxypropanoic acid with MolForge

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Related Compounds

3-[4-[2-(4,12-dithia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)ethoxy]phenyl]-2-propoxypropanoic acid
CID 22742962
(2S)-2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate
CID 59905798
sodium 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-propoxypropanoate
CID 23679094
3-(4-phenylmethoxyphenyl)-2-propoxypropanoic acid
CID 18443572
(2S)-2-hydroxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid
CID 11223055
3-[4-[3-(5-oxo-6H-benzo[b][1]benzazepin-11-yl)propyl]phenyl]-2-propoxypropanoic acid
CID 18411703
3-[4-(2-phenoxazin-10-ylethoxy)phenyl]-2-phenoxypropanoate
CID 18172360
sodium 2-butoxy-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]propanoate
CID 23671232
(2S)-2-ethoxy-3-[4-[2-(2-ethyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoic acid
CID 58632295
3-[4-[2-(7-benzoyl-3-oxo-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid
CID 69130445
3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 141125255
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(6H-benzo[c][1,5]benzoxazepin-11-yl)ethoxy]phenyl]-2-propoxypropanoic acid?
The IUPAC name of 3-[4-[2-(6H-benzo[c][1,5]benzoxazepin-11-yl)ethoxy]phenyl]-2-propoxypropanoic acid (CID 18411744) is 3-[4-[2-(6H-benzo[c][1,5]benzoxazepin-11-yl)ethoxy]phenyl]-2-propoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-(6H-benzo[c][1,5]benzoxazepin-11-yl)ethoxy]phenyl]-2-propoxypropanoic acid?
The canonical SMILES for 3-[4-[2-(6H-benzo[c][1,5]benzoxazepin-11-yl)ethoxy]phenyl]-2-propoxypropanoic acid is CCCOC(Cc1ccc(OCCN2c3ccccc3COc3ccccc32)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-(6H-benzo[c][1,5]benzoxazepin-11-yl)ethoxy]phenyl]-2-propoxypropanoic acid?
The InChIKey is NFSITWVGINBVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO5/c1-2-16-32-26(27(29)30)18-20-11-13-22(14-12-20)31-17-15-28-23-8-4-3-7-21(23)19-33-25-10-6-5-9-24(25)28/h3-14,26H,2,15-19H2,1H3,(H,29,30).
What are the key properties of 3-[4-[2-(6H-benzo[c][1,5]benzoxazepin-11-yl)ethoxy]phenyl]-2-propoxypropanoic acid?
3-[4-[2-(6H-benzo[c][1,5]benzoxazepin-11-yl)ethoxy]phenyl]-2-propoxypropanoic acid has a molecular weight of 447.53 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(6H-benzo[c][1,5]benzoxazepin-11-yl)ethoxy]phenyl]-2-propoxypropanoic acid is sourced from PubChem (CID 18411744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).