6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]-3-(N-propylanilino)oxane-2,4-dione

C27H33NO4 — CID 10238232

IUPAC6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]-3-(N-propylanilino)oxane-2,4-dione
SMILESCCCN(c1ccccc1)C1C(=O)CC(CCc2ccc(O)cc2)(C2CCCC2)OC1=O
InChIInChI=1S/C27H33NO4/c1-2-18-28(22-10-4-3-5-11-22)25-24(30)19-27(32-26(25)31,21-8-6-7-9-21)17-16-20-12-14-23(29)15-13-20/h3-5,10-15,21,25,29H,2,6-9,16-19H2,1H3
InChIKeyVEELRSHPKOSDRQ-UHFFFAOYSA-N
MW435.56 g/mol
LogP5.05
Rot. Bonds8

About 6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]-3-(N-propylanilino)oxane-2,4-dione

6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]-3-(N-propylanilino)oxane-2,4-dione (PubChem CID 10238232) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is 6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]-3-(N-propylanilino)oxane-2,4-dione.

Molecular Properties

Compound Name6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]-3-(N-propylanilino)oxane-2,4-dione
PubChem CID10238232
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Name6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]-3-(N-propylanilino)oxane-2,4-dione
SMILESCCCN(c1ccccc1)C1C(=O)CC(CCc2ccc(O)cc2)(C2CCCC2)OC1=O
InChIInChI=1S/C27H33NO4/c1-2-18-28(22-10-4-3-5-11-22)25-24(30)19-27(32-26(25)31,21-8-6-7-9-21)17-16-20-12-14-23(29)15-13-20/h3-5,10-15,21,25,29H,2,6-9,16-19H2,1H3
InChIKeyVEELRSHPKOSDRQ-UHFFFAOYSA-N
XLogP5.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-cyclopropyl-6-[2-(4-hydroxyphenyl)ethyl]-3-(N-propylanilino)oxane-2,4-dione
CID 10309784
6-cyclopentyl-6-[2-(3-hydroxyphenyl)ethyl]-3-(N-phenylanilino)oxane-2,4-dione
CID 10288650
6-[2-(4-aminophenyl)ethyl]-6-phenyl-3-(N-propylanilino)oxane-2,4-dione
CID 90748293
3-(N-cyclopentylanilino)-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione
CID 10216727
6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione
CID 11779681
6-[2-(1,3-benzodioxol-5-yl)ethyl]-6-propan-2-yl-3-(N-propylanilino)oxane-2,4-dione
CID 10252546
N-[5-tert-butyl-3-[6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl]benzenesulfonamide
CID 91610694
2-cyclopentyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-5-naphthalen-2-ylsulfanyl-3H-pyran-6-one
CID 54689543
6-[4-(2-hydroxyethoxy)phenyl]-6-[2-(oxolan-3-yl)ethyl]-3-(N-propylanilino)oxane-2,4-dione
CID 10128027
6-propan-2-yl-3-(N-propylanilino)-6-[2-(1H-pyrazol-5-yl)ethyl]oxane-2,4-dione
CID 11740690
3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclopropyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione
CID 91895575
N-[3-[[2,4-dioxo-6-(2-phenylethyl)-6-propan-2-yloxan-3-yl]-propylamino]phenyl]thiophene-2-sulfonamide
CID 10218381

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]-3-(N-propylanilino)oxane-2,4-dione?
The IUPAC name of 6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]-3-(N-propylanilino)oxane-2,4-dione (CID 10238232) is 6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]-3-(N-propylanilino)oxane-2,4-dione.
What is the SMILES notation for 6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]-3-(N-propylanilino)oxane-2,4-dione?
The canonical SMILES for 6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]-3-(N-propylanilino)oxane-2,4-dione is CCCN(c1ccccc1)C1C(=O)CC(CCc2ccc(O)cc2)(C2CCCC2)OC1=O.
What is the InChIKey of 6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]-3-(N-propylanilino)oxane-2,4-dione?
The InChIKey is VEELRSHPKOSDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO4/c1-2-18-28(22-10-4-3-5-11-22)25-24(30)19-27(32-26(25)31,21-8-6-7-9-21)17-16-20-12-14-23(29)15-13-20/h3-5,10-15,21,25,29H,2,6-9,16-19H2,1H3.
What are the key properties of 6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]-3-(N-propylanilino)oxane-2,4-dione?
6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]-3-(N-propylanilino)oxane-2,4-dione has a molecular weight of 435.56 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]-3-(N-propylanilino)oxane-2,4-dione is sourced from PubChem (CID 10238232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).