2-(2,9-dihydroxybenzo[b][1,4]benzoxazepin-6-yl)benzoic acid

C20H13NO5 — CID 649468

IUPAC2-(2,9-dihydroxybenzo[b][1,4]benzoxazepin-6-yl)benzoic acid
SMILESO=C(O)c1ccccc1C1=Nc2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C20H13NO5/c22-11-5-7-15-17(9-11)26-18-10-12(23)6-8-16(18)21-19(15)13-3-1-2-4-14(13)20(24)25/h1-10,22-23H,(H,24,25)
InChIKeyFOPDVSATCFBKCH-UHFFFAOYSA-N
MW347.33 g/mol
LogP4.07
Rot. Bonds2

About 2-(2,9-dihydroxybenzo[b][1,4]benzoxazepin-6-yl)benzoic acid

2-(2,9-dihydroxybenzo[b][1,4]benzoxazepin-6-yl)benzoic acid (PubChem CID 649468) has the molecular formula C20H13NO5 and a molecular weight of 347.33 g/mol. Its IUPAC name is 2-(2,9-dihydroxybenzo[b][1,4]benzoxazepin-6-yl)benzoic acid.

Molecular Properties

Compound Name2-(2,9-dihydroxybenzo[b][1,4]benzoxazepin-6-yl)benzoic acid
PubChem CID649468
Molecular FormulaC20H13NO5
Molecular Weight347.33 g/mol
Exact Mass347.08
IUPAC Name2-(2,9-dihydroxybenzo[b][1,4]benzoxazepin-6-yl)benzoic acid
SMILESO=C(O)c1ccccc1C1=Nc2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C20H13NO5/c22-11-5-7-15-17(9-11)26-18-10-12(23)6-8-16(18)21-19(15)13-3-1-2-4-14(13)20(24)25/h1-10,22-23H,(H,24,25)
InChIKeyFOPDVSATCFBKCH-UHFFFAOYSA-N
XLogP4.07
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,9-dihydroxybenzo[b][1,4]benzoxazepin-6-yl)benzoic acid?
The IUPAC name of 2-(2,9-dihydroxybenzo[b][1,4]benzoxazepin-6-yl)benzoic acid (CID 649468) is 2-(2,9-dihydroxybenzo[b][1,4]benzoxazepin-6-yl)benzoic acid.
What is the SMILES notation for 2-(2,9-dihydroxybenzo[b][1,4]benzoxazepin-6-yl)benzoic acid?
The canonical SMILES for 2-(2,9-dihydroxybenzo[b][1,4]benzoxazepin-6-yl)benzoic acid is O=C(O)c1ccccc1C1=Nc2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of 2-(2,9-dihydroxybenzo[b][1,4]benzoxazepin-6-yl)benzoic acid?
The InChIKey is FOPDVSATCFBKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO5/c22-11-5-7-15-17(9-11)26-18-10-12(23)6-8-16(18)21-19(15)13-3-1-2-4-14(13)20(24)25/h1-10,22-23H,(H,24,25).
What are the key properties of 2-(2,9-dihydroxybenzo[b][1,4]benzoxazepin-6-yl)benzoic acid?
2-(2,9-dihydroxybenzo[b][1,4]benzoxazepin-6-yl)benzoic acid has a molecular weight of 347.33 g/mol, XLogP of 4.07, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,9-dihydroxybenzo[b][1,4]benzoxazepin-6-yl)benzoic acid is sourced from PubChem (CID 649468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).