3-[4-[3-(5-oxo-6H-benzo[b][1]benzazepin-11-yl)propyl]phenyl]-2-propoxypropanoic acid

C29H31NO4 — CID 18411703

IUPAC3-[4-[3-(5-oxo-6H-benzo[b][1]benzazepin-11-yl)propyl]phenyl]-2-propoxypropanoic acid
SMILESCCCOC(Cc1ccc(CCCN2c3ccccc3CC(=O)c3ccccc32)cc1)C(=O)O
InChIInChI=1S/C29H31NO4/c1-2-18-34-28(29(32)33)19-22-15-13-21(14-16-22)8-7-17-30-25-11-5-3-9-23(25)20-27(31)24-10-4-6-12-26(24)30/h3-6,9-16,28H,2,7-8,17-20H2,1H3,(H,32,33)
InChIKeyFZKIFHQSFDUFBG-UHFFFAOYSA-N
MW457.57 g/mol
LogP5.62
Rot. Bonds10

About 3-[4-[3-(5-oxo-6H-benzo[b][1]benzazepin-11-yl)propyl]phenyl]-2-propoxypropanoic acid

3-[4-[3-(5-oxo-6H-benzo[b][1]benzazepin-11-yl)propyl]phenyl]-2-propoxypropanoic acid (PubChem CID 18411703) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is 3-[4-[3-(5-oxo-6H-benzo[b][1]benzazepin-11-yl)propyl]phenyl]-2-propoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[3-(5-oxo-6H-benzo[b][1]benzazepin-11-yl)propyl]phenyl]-2-propoxypropanoic acid
PubChem CID18411703
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Name3-[4-[3-(5-oxo-6H-benzo[b][1]benzazepin-11-yl)propyl]phenyl]-2-propoxypropanoic acid
SMILESCCCOC(Cc1ccc(CCCN2c3ccccc3CC(=O)c3ccccc32)cc1)C(=O)O
InChIInChI=1S/C29H31NO4/c1-2-18-34-28(29(32)33)19-22-15-13-21(14-16-22)8-7-17-30-25-11-5-3-9-23(25)20-27(31)24-10-4-6-12-26(24)30/h3-6,9-16,28H,2,7-8,17-20H2,1H3,(H,32,33)
InChIKeyFZKIFHQSFDUFBG-UHFFFAOYSA-N
XLogP5.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[3-(5-oxo-6H-benzo[b][1]benzazepin-11-yl)propyl]phenyl]-2-propoxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[2-(6H-benzo[c][1,5]benzoxazepin-11-yl)ethoxy]phenyl]-2-propoxypropanoic acid
CID 18411744
3-[4-[3-(8-oxa-4,12-dithia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)propyl]phenyl]-2-propoxypropanoic acid
CID 22743031
2-ethoxy-3-[4-[3-(4-oxo-2H-1,3-benzothiazin-3-yl)propyl]phenyl]propanoic acid
CID 142631929
3-(4-phenylmethoxyphenyl)-2-propoxypropanoic acid
CID 18443572
11-[3-(dimethylamino)propyl]-6H-benzo[b][1]benzazepin-5-one
CID 28424
2-ethoxy-3-phenylpropanoic acid
CID 54403311
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
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
1-phenyl-2-propoxypentan-3-one
CID 83226669
3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-propoxypropanoic acid
CID 23445778
2-(2-methoxyethoxy)-3-phenylpropanoic acid
CID 10176890
[4-[3-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]propyl]phenyl]azanium chloride
CID 69426610

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(5-oxo-6H-benzo[b][1]benzazepin-11-yl)propyl]phenyl]-2-propoxypropanoic acid?
The IUPAC name of 3-[4-[3-(5-oxo-6H-benzo[b][1]benzazepin-11-yl)propyl]phenyl]-2-propoxypropanoic acid (CID 18411703) is 3-[4-[3-(5-oxo-6H-benzo[b][1]benzazepin-11-yl)propyl]phenyl]-2-propoxypropanoic acid.
What is the SMILES notation for 3-[4-[3-(5-oxo-6H-benzo[b][1]benzazepin-11-yl)propyl]phenyl]-2-propoxypropanoic acid?
The canonical SMILES for 3-[4-[3-(5-oxo-6H-benzo[b][1]benzazepin-11-yl)propyl]phenyl]-2-propoxypropanoic acid is CCCOC(Cc1ccc(CCCN2c3ccccc3CC(=O)c3ccccc32)cc1)C(=O)O.
What is the InChIKey of 3-[4-[3-(5-oxo-6H-benzo[b][1]benzazepin-11-yl)propyl]phenyl]-2-propoxypropanoic acid?
The InChIKey is FZKIFHQSFDUFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO4/c1-2-18-34-28(29(32)33)19-22-15-13-21(14-16-22)8-7-17-30-25-11-5-3-9-23(25)20-27(31)24-10-4-6-12-26(24)30/h3-6,9-16,28H,2,7-8,17-20H2,1H3,(H,32,33).
What are the key properties of 3-[4-[3-(5-oxo-6H-benzo[b][1]benzazepin-11-yl)propyl]phenyl]-2-propoxypropanoic acid?
3-[4-[3-(5-oxo-6H-benzo[b][1]benzazepin-11-yl)propyl]phenyl]-2-propoxypropanoic acid has a molecular weight of 457.57 g/mol, XLogP of 5.62, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(5-oxo-6H-benzo[b][1]benzazepin-11-yl)propyl]phenyl]-2-propoxypropanoic acid is sourced from PubChem (CID 18411703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).