2-[4-(diethylamino)-2-hydroxybenzoyl]-5-(3-methylbut-2-enoxy)benzoic acid

C23H27NO5 — CID 139604490

IUPAC2-[4-(diethylamino)-2-hydroxybenzoyl]-5-(3-methylbut-2-enoxy)benzoic acid
SMILESCCN(CC)c1ccc(C(=O)c2ccc(OCC=C(C)C)cc2C(=O)O)c(O)c1
InChIInChI=1S/C23H27NO5/c1-5-24(6-2)16-7-9-19(21(25)13-16)22(26)18-10-8-17(14-20(18)23(27)28)29-12-11-15(3)4/h7-11,13-14,25H,5-6,12H2,1-4H3,(H,27,28)
InChIKeyGRJQHYKCMAWAEN-UHFFFAOYSA-N
MW397.47 g/mol
LogP4.51
Rot. Bonds9

About 2-[4-(diethylamino)-2-hydroxybenzoyl]-5-(3-methylbut-2-enoxy)benzoic acid

2-[4-(diethylamino)-2-hydroxybenzoyl]-5-(3-methylbut-2-enoxy)benzoic acid (PubChem CID 139604490) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 2-[4-(diethylamino)-2-hydroxybenzoyl]-5-(3-methylbut-2-enoxy)benzoic acid.

Molecular Properties

Compound Name2-[4-(diethylamino)-2-hydroxybenzoyl]-5-(3-methylbut-2-enoxy)benzoic acid
PubChem CID139604490
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name2-[4-(diethylamino)-2-hydroxybenzoyl]-5-(3-methylbut-2-enoxy)benzoic acid
SMILESCCN(CC)c1ccc(C(=O)c2ccc(OCC=C(C)C)cc2C(=O)O)c(O)c1
InChIInChI=1S/C23H27NO5/c1-5-24(6-2)16-7-9-19(21(25)13-16)22(26)18-10-8-17(14-20(18)23(27)28)29-12-11-15(3)4/h7-11,13-14,25H,5-6,12H2,1-4H3,(H,27,28)
InChIKeyGRJQHYKCMAWAEN-UHFFFAOYSA-N
XLogP4.51
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)-2-hydroxybenzoyl]-5-(3-methylbut-2-enoxy)benzoic acid?
The IUPAC name of 2-[4-(diethylamino)-2-hydroxybenzoyl]-5-(3-methylbut-2-enoxy)benzoic acid (CID 139604490) is 2-[4-(diethylamino)-2-hydroxybenzoyl]-5-(3-methylbut-2-enoxy)benzoic acid.
What is the SMILES notation for 2-[4-(diethylamino)-2-hydroxybenzoyl]-5-(3-methylbut-2-enoxy)benzoic acid?
The canonical SMILES for 2-[4-(diethylamino)-2-hydroxybenzoyl]-5-(3-methylbut-2-enoxy)benzoic acid is CCN(CC)c1ccc(C(=O)c2ccc(OCC=C(C)C)cc2C(=O)O)c(O)c1.
What is the InChIKey of 2-[4-(diethylamino)-2-hydroxybenzoyl]-5-(3-methylbut-2-enoxy)benzoic acid?
The InChIKey is GRJQHYKCMAWAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-5-24(6-2)16-7-9-19(21(25)13-16)22(26)18-10-8-17(14-20(18)23(27)28)29-12-11-15(3)4/h7-11,13-14,25H,5-6,12H2,1-4H3,(H,27,28).
What are the key properties of 2-[4-(diethylamino)-2-hydroxybenzoyl]-5-(3-methylbut-2-enoxy)benzoic acid?
2-[4-(diethylamino)-2-hydroxybenzoyl]-5-(3-methylbut-2-enoxy)benzoic acid has a molecular weight of 397.47 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)-2-hydroxybenzoyl]-5-(3-methylbut-2-enoxy)benzoic acid is sourced from PubChem (CID 139604490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).