4-[(2-hydroxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl)methylideneamino]benzoic acid

C20H19NO4 — CID 171355479

IUPAC4-[(2-hydroxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl)methylideneamino]benzoic acid
SMILESO=C(O)c1ccc(/N=C/c2c(O)ccc3c2C2CCCCC2O3)cc1
InChIInChI=1S/C20H19NO4/c22-16-9-10-18-19(14-3-1-2-4-17(14)25-18)15(16)11-21-13-7-5-12(6-8-13)20(23)24/h5-11,14,17,22H,1-4H2,(H,23,24)/b21-11+
InChIKeySYMHHBSETXILLU-SRZZPIQSSA-N
MW337.38 g/mol
LogP4.26
Rot. Bonds3

About 4-[(2-hydroxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl)methylideneamino]benzoic acid

4-[(2-hydroxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl)methylideneamino]benzoic acid (PubChem CID 171355479) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 4-[(2-hydroxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name4-[(2-hydroxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl)methylideneamino]benzoic acid
PubChem CID171355479
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name4-[(2-hydroxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl)methylideneamino]benzoic acid
SMILESO=C(O)c1ccc(/N=C/c2c(O)ccc3c2C2CCCCC2O3)cc1
InChIInChI=1S/C20H19NO4/c22-16-9-10-18-19(14-3-1-2-4-17(14)25-18)15(16)11-21-13-7-5-12(6-8-13)20(23)24/h5-11,14,17,22H,1-4H2,(H,23,24)/b21-11+
InChIKeySYMHHBSETXILLU-SRZZPIQSSA-N
XLogP4.26
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl)methylideneamino]benzoic acid?
The IUPAC name of 4-[(2-hydroxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl)methylideneamino]benzoic acid (CID 171355479) is 4-[(2-hydroxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl)methylideneamino]benzoic acid.
What is the SMILES notation for 4-[(2-hydroxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl)methylideneamino]benzoic acid?
The canonical SMILES for 4-[(2-hydroxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl)methylideneamino]benzoic acid is O=C(O)c1ccc(/N=C/c2c(O)ccc3c2C2CCCCC2O3)cc1.
What is the InChIKey of 4-[(2-hydroxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl)methylideneamino]benzoic acid?
The InChIKey is SYMHHBSETXILLU-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H19NO4/c22-16-9-10-18-19(14-3-1-2-4-17(14)25-18)15(16)11-21-13-7-5-12(6-8-13)20(23)24/h5-11,14,17,22H,1-4H2,(H,23,24)/b21-11+.
What are the key properties of 4-[(2-hydroxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl)methylideneamino]benzoic acid?
4-[(2-hydroxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl)methylideneamino]benzoic acid has a molecular weight of 337.38 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-yl)methylideneamino]benzoic acid is sourced from PubChem (CID 171355479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).