3-(2-ethyl-5-methyl-11-methylidene-6-oxobenzo[c][1]benzazepin-8-yl)benzoic acid

C25H21NO3 — CID 71460729

IUPAC3-(2-ethyl-5-methyl-11-methylidene-6-oxobenzo[c][1]benzazepin-8-yl)benzoic acid
SMILESC=C1c2ccc(-c3cccc(C(=O)O)c3)cc2C(=O)N(C)c2ccc(CC)cc21
InChIInChI=1S/C25H21NO3/c1-4-16-8-11-23-21(12-16)15(2)20-10-9-18(14-22(20)24(27)26(23)3)17-6-5-7-19(13-17)25(28)29/h5-14H,2,4H2,1,3H3,(H,28,29)
InChIKeyQQYRQGGQEDJICW-UHFFFAOYSA-N
MW383.45 g/mol
LogP5.27
Rot. Bonds3

About 3-(2-ethyl-5-methyl-11-methylidene-6-oxobenzo[c][1]benzazepin-8-yl)benzoic acid

3-(2-ethyl-5-methyl-11-methylidene-6-oxobenzo[c][1]benzazepin-8-yl)benzoic acid (PubChem CID 71460729) has the molecular formula C25H21NO3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 3-(2-ethyl-5-methyl-11-methylidene-6-oxobenzo[c][1]benzazepin-8-yl)benzoic acid.

Molecular Properties

Compound Name3-(2-ethyl-5-methyl-11-methylidene-6-oxobenzo[c][1]benzazepin-8-yl)benzoic acid
PubChem CID71460729
Molecular FormulaC25H21NO3
Molecular Weight383.45 g/mol
Exact Mass383.15
IUPAC Name3-(2-ethyl-5-methyl-11-methylidene-6-oxobenzo[c][1]benzazepin-8-yl)benzoic acid
SMILESC=C1c2ccc(-c3cccc(C(=O)O)c3)cc2C(=O)N(C)c2ccc(CC)cc21
InChIInChI=1S/C25H21NO3/c1-4-16-8-11-23-21(12-16)15(2)20-10-9-18(14-22(20)24(27)26(23)3)17-6-5-7-19(13-17)25(28)29/h5-14H,2,4H2,1,3H3,(H,28,29)
InChIKeyQQYRQGGQEDJICW-UHFFFAOYSA-N
XLogP5.27
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-5-methyl-11-methylidene-6-oxobenzo[c][1]benzazepin-8-yl)benzoic acid?
The IUPAC name of 3-(2-ethyl-5-methyl-11-methylidene-6-oxobenzo[c][1]benzazepin-8-yl)benzoic acid (CID 71460729) is 3-(2-ethyl-5-methyl-11-methylidene-6-oxobenzo[c][1]benzazepin-8-yl)benzoic acid.
What is the SMILES notation for 3-(2-ethyl-5-methyl-11-methylidene-6-oxobenzo[c][1]benzazepin-8-yl)benzoic acid?
The canonical SMILES for 3-(2-ethyl-5-methyl-11-methylidene-6-oxobenzo[c][1]benzazepin-8-yl)benzoic acid is C=C1c2ccc(-c3cccc(C(=O)O)c3)cc2C(=O)N(C)c2ccc(CC)cc21.
What is the InChIKey of 3-(2-ethyl-5-methyl-11-methylidene-6-oxobenzo[c][1]benzazepin-8-yl)benzoic acid?
The InChIKey is QQYRQGGQEDJICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO3/c1-4-16-8-11-23-21(12-16)15(2)20-10-9-18(14-22(20)24(27)26(23)3)17-6-5-7-19(13-17)25(28)29/h5-14H,2,4H2,1,3H3,(H,28,29).
What are the key properties of 3-(2-ethyl-5-methyl-11-methylidene-6-oxobenzo[c][1]benzazepin-8-yl)benzoic acid?
3-(2-ethyl-5-methyl-11-methylidene-6-oxobenzo[c][1]benzazepin-8-yl)benzoic acid has a molecular weight of 383.45 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-5-methyl-11-methylidene-6-oxobenzo[c][1]benzazepin-8-yl)benzoic acid is sourced from PubChem (CID 71460729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).