2-[2-butoxy-4-(diethylamino)phenyl]-2-hydroxyindene-1,3-dione

C23H27NO4 — CID 139654151

IUPAC2-[2-butoxy-4-(diethylamino)phenyl]-2-hydroxyindene-1,3-dione
SMILESCCCCOc1cc(N(CC)CC)ccc1C1(O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H27NO4/c1-4-7-14-28-20-15-16(24(5-2)6-3)12-13-19(20)23(27)21(25)17-10-8-9-11-18(17)22(23)26/h8-13,15,27H,4-7,14H2,1-3H3
InChIKeyMJBZNTAAELWRNE-UHFFFAOYSA-N
MW381.47 g/mol
LogP3.98
Rot. Bonds8

About 2-[2-butoxy-4-(diethylamino)phenyl]-2-hydroxyindene-1,3-dione

2-[2-butoxy-4-(diethylamino)phenyl]-2-hydroxyindene-1,3-dione (PubChem CID 139654151) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 2-[2-butoxy-4-(diethylamino)phenyl]-2-hydroxyindene-1,3-dione.

Molecular Properties

Compound Name2-[2-butoxy-4-(diethylamino)phenyl]-2-hydroxyindene-1,3-dione
PubChem CID139654151
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name2-[2-butoxy-4-(diethylamino)phenyl]-2-hydroxyindene-1,3-dione
SMILESCCCCOc1cc(N(CC)CC)ccc1C1(O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H27NO4/c1-4-7-14-28-20-15-16(24(5-2)6-3)12-13-19(20)23(27)21(25)17-10-8-9-11-18(17)22(23)26/h8-13,15,27H,4-7,14H2,1-3H3
InChIKeyMJBZNTAAELWRNE-UHFFFAOYSA-N
XLogP3.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[1-[4-(diethylamino)-2-propoxyphenyl]-3-oxo-2-benzofuran-1-yl] acetate
CID 19795538
3-[2-butoxy-4-(diethylamino)phenyl]-3-(1-butyl-2-methylindol-3-yl)-2-benzofuran-1-one
CID 139689106
[1-[4-(diethylamino)-2-ethoxyphenyl]-3-oxo-2-benzofuran-1-yl] acetate
CID 19795572
3-butoxy-4-[2-[2-butoxy-4-(diethylamino)phenyl]-3-methylphenyl]-N,N-diethylaniline
CID 20537794
7-[2-butoxy-4-(diethylamino)phenyl]-7-(1-methyl-2-phenylindol-3-yl)furo[3,4-b]pyridin-5-one
CID 139885391
5-[[2-butoxy-4-(diethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2852922
3-[4-(diethylamino)-2-ethoxyphenyl]-3-[4-(diethylamino)-2-propoxyphenyl]furo[3,4-c]pyridin-1-one
CID 139669641
3-[2-butoxy-4-(diethylamino)phenyl]-3-(2-methyl-1-pentylindol-3-yl)furo[3,4-c]pyridin-1-one
CID 139669632
8,8-bis[4-(diethylamino)-2-ethoxyphenyl]-6,7-dihydropyrido[2,3-d]pyridazin-5-one
CID 158033603
3,3-bis[4-(dibutylamino)-2-methylphenyl]-2-benzofuran-1-one;3,3-bis[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one
CID 157114567
2-hydroxy-2-pentoxyindene-1,3-dione
CID 71345396
6'-(diethylamino)-2'-(4-ethyl-N-(4-ethylphenyl)anilino)-3'-propoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139834771

Frequently Asked Questions

What is the IUPAC name of 2-[2-butoxy-4-(diethylamino)phenyl]-2-hydroxyindene-1,3-dione?
The IUPAC name of 2-[2-butoxy-4-(diethylamino)phenyl]-2-hydroxyindene-1,3-dione (CID 139654151) is 2-[2-butoxy-4-(diethylamino)phenyl]-2-hydroxyindene-1,3-dione.
What is the SMILES notation for 2-[2-butoxy-4-(diethylamino)phenyl]-2-hydroxyindene-1,3-dione?
The canonical SMILES for 2-[2-butoxy-4-(diethylamino)phenyl]-2-hydroxyindene-1,3-dione is CCCCOc1cc(N(CC)CC)ccc1C1(O)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-butoxy-4-(diethylamino)phenyl]-2-hydroxyindene-1,3-dione?
The InChIKey is MJBZNTAAELWRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-4-7-14-28-20-15-16(24(5-2)6-3)12-13-19(20)23(27)21(25)17-10-8-9-11-18(17)22(23)26/h8-13,15,27H,4-7,14H2,1-3H3.
What are the key properties of 2-[2-butoxy-4-(diethylamino)phenyl]-2-hydroxyindene-1,3-dione?
2-[2-butoxy-4-(diethylamino)phenyl]-2-hydroxyindene-1,3-dione has a molecular weight of 381.47 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-butoxy-4-(diethylamino)phenyl]-2-hydroxyindene-1,3-dione is sourced from PubChem (CID 139654151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).