6-chloro-2-[4-(1-oxaspiro[4.4]nonan-3-ylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

C25H26ClNO6 — CID 154378183

IUPAC6-chloro-2-[4-(1-oxaspiro[4.4]nonan-3-ylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(NC1COC2(CCCC2)C1)c1ccc(OC2CC(C(=O)O)c3cc(Cl)ccc3O2)cc1
InChIInChI=1S/C25H26ClNO6/c26-16-5-8-21-19(11-16)20(24(29)30)12-22(33-21)32-18-6-3-15(4-7-18)23(28)27-17-13-25(31-14-17)9-1-2-10-25/h3-8,11,17,20,22H,1-2,9-10,12-14H2,(H,27,28)(H,29,30)
InChIKeyPBSULTIMMVYZOQ-UHFFFAOYSA-N
MW471.94 g/mol
LogP4.53
Rot. Bonds5

About 6-chloro-2-[4-(1-oxaspiro[4.4]nonan-3-ylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

6-chloro-2-[4-(1-oxaspiro[4.4]nonan-3-ylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 154378183) has the molecular formula C25H26ClNO6 and a molecular weight of 471.94 g/mol. Its IUPAC name is 6-chloro-2-[4-(1-oxaspiro[4.4]nonan-3-ylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-[4-(1-oxaspiro[4.4]nonan-3-ylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID154378183
Molecular FormulaC25H26ClNO6
Molecular Weight471.94 g/mol
Exact Mass471.14
IUPAC Name6-chloro-2-[4-(1-oxaspiro[4.4]nonan-3-ylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESO=C(NC1COC2(CCCC2)C1)c1ccc(OC2CC(C(=O)O)c3cc(Cl)ccc3O2)cc1
InChIInChI=1S/C25H26ClNO6/c26-16-5-8-21-19(11-16)20(24(29)30)12-22(33-21)32-18-6-3-15(4-7-18)23(28)27-17-13-25(31-14-17)9-1-2-10-25/h3-8,11,17,20,22H,1-2,9-10,12-14H2,(H,27,28)(H,29,30)
InChIKeyPBSULTIMMVYZOQ-UHFFFAOYSA-N
XLogP4.53
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.94
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[4-(1-oxaspiro[4.4]nonan-3-ylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 6-chloro-2-[4-(1-oxaspiro[4.4]nonan-3-ylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 154378183) is 6-chloro-2-[4-(1-oxaspiro[4.4]nonan-3-ylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 6-chloro-2-[4-(1-oxaspiro[4.4]nonan-3-ylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 6-chloro-2-[4-(1-oxaspiro[4.4]nonan-3-ylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is O=C(NC1COC2(CCCC2)C1)c1ccc(OC2CC(C(=O)O)c3cc(Cl)ccc3O2)cc1.
What is the InChIKey of 6-chloro-2-[4-(1-oxaspiro[4.4]nonan-3-ylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is PBSULTIMMVYZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO6/c26-16-5-8-21-19(11-16)20(24(29)30)12-22(33-21)32-18-6-3-15(4-7-18)23(28)27-17-13-25(31-14-17)9-1-2-10-25/h3-8,11,17,20,22H,1-2,9-10,12-14H2,(H,27,28)(H,29,30).
What are the key properties of 6-chloro-2-[4-(1-oxaspiro[4.4]nonan-3-ylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
6-chloro-2-[4-(1-oxaspiro[4.4]nonan-3-ylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 471.94 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[4-(1-oxaspiro[4.4]nonan-3-ylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 154378183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).