[4-[3-hydroxy-2-(3-hydroxy-6-methylquinolin-2-yl)-1-oxoinden-5-yl]-4-oxobutyl] prop-2-enoate

C26H21NO6 — CID 136592573

IUPAC[4-[3-hydroxy-2-(3-hydroxy-6-methylquinolin-2-yl)-1-oxoinden-5-yl]-4-oxobutyl] prop-2-enoate
SMILESC=CC(=O)OCCCC(=O)c1ccc2c(c1)C(O)=C(c1nc3ccc(C)cc3cc1O)C2=O
InChIInChI=1S/C26H21NO6/c1-3-22(30)33-10-4-5-20(28)15-7-8-17-18(12-15)26(32)23(25(17)31)24-21(29)13-16-11-14(2)6-9-19(16)27-24/h3,6-9,11-13,29,32H,1,4-5,10H2,2H3
InChIKeyGULMDECKKVNHAD-UHFFFAOYSA-N
MW443.46 g/mol
LogP4.56
Rot. Bonds7

About [4-[3-hydroxy-2-(3-hydroxy-6-methylquinolin-2-yl)-1-oxoinden-5-yl]-4-oxobutyl] prop-2-enoate

[4-[3-hydroxy-2-(3-hydroxy-6-methylquinolin-2-yl)-1-oxoinden-5-yl]-4-oxobutyl] prop-2-enoate (PubChem CID 136592573) has the molecular formula C26H21NO6 and a molecular weight of 443.46 g/mol. Its IUPAC name is [4-[3-hydroxy-2-(3-hydroxy-6-methylquinolin-2-yl)-1-oxoinden-5-yl]-4-oxobutyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[3-hydroxy-2-(3-hydroxy-6-methylquinolin-2-yl)-1-oxoinden-5-yl]-4-oxobutyl] prop-2-enoate
PubChem CID136592573
Molecular FormulaC26H21NO6
Molecular Weight443.46 g/mol
Exact Mass443.14
IUPAC Name[4-[3-hydroxy-2-(3-hydroxy-6-methylquinolin-2-yl)-1-oxoinden-5-yl]-4-oxobutyl] prop-2-enoate
SMILESC=CC(=O)OCCCC(=O)c1ccc2c(c1)C(O)=C(c1nc3ccc(C)cc3cc1O)C2=O
InChIInChI=1S/C26H21NO6/c1-3-22(30)33-10-4-5-20(28)15-7-8-17-18(12-15)26(32)23(25(17)31)24-21(29)13-16-11-14(2)6-9-19(16)27-24/h3,6-9,11-13,29,32H,1,4-5,10H2,2H3
InChIKeyGULMDECKKVNHAD-UHFFFAOYSA-N
XLogP4.56
TPSA113.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-hydroxy-2-(3-hydroxy-6-methylquinolin-2-yl)-1-oxoinden-5-yl]-4-oxobutyl] prop-2-enoate?
The IUPAC name of [4-[3-hydroxy-2-(3-hydroxy-6-methylquinolin-2-yl)-1-oxoinden-5-yl]-4-oxobutyl] prop-2-enoate (CID 136592573) is [4-[3-hydroxy-2-(3-hydroxy-6-methylquinolin-2-yl)-1-oxoinden-5-yl]-4-oxobutyl] prop-2-enoate.
What is the SMILES notation for [4-[3-hydroxy-2-(3-hydroxy-6-methylquinolin-2-yl)-1-oxoinden-5-yl]-4-oxobutyl] prop-2-enoate?
The canonical SMILES for [4-[3-hydroxy-2-(3-hydroxy-6-methylquinolin-2-yl)-1-oxoinden-5-yl]-4-oxobutyl] prop-2-enoate is C=CC(=O)OCCCC(=O)c1ccc2c(c1)C(O)=C(c1nc3ccc(C)cc3cc1O)C2=O.
What is the InChIKey of [4-[3-hydroxy-2-(3-hydroxy-6-methylquinolin-2-yl)-1-oxoinden-5-yl]-4-oxobutyl] prop-2-enoate?
The InChIKey is GULMDECKKVNHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO6/c1-3-22(30)33-10-4-5-20(28)15-7-8-17-18(12-15)26(32)23(25(17)31)24-21(29)13-16-11-14(2)6-9-19(16)27-24/h3,6-9,11-13,29,32H,1,4-5,10H2,2H3.
What are the key properties of [4-[3-hydroxy-2-(3-hydroxy-6-methylquinolin-2-yl)-1-oxoinden-5-yl]-4-oxobutyl] prop-2-enoate?
[4-[3-hydroxy-2-(3-hydroxy-6-methylquinolin-2-yl)-1-oxoinden-5-yl]-4-oxobutyl] prop-2-enoate has a molecular weight of 443.46 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-hydroxy-2-(3-hydroxy-6-methylquinolin-2-yl)-1-oxoinden-5-yl]-4-oxobutyl] prop-2-enoate is sourced from PubChem (CID 136592573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).