3-(N-cyclopentylanilino)-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione

C27H33NO4 — CID 10216727

IUPAC3-(N-cyclopentylanilino)-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione
SMILESCC(C)C1(CCc2ccc(O)cc2)CC(=O)C(N(c2ccccc2)C2CCCC2)C(=O)O1
InChIInChI=1S/C27H33NO4/c1-19(2)27(17-16-20-12-14-23(29)15-13-20)18-24(30)25(26(31)32-27)28(22-10-6-7-11-22)21-8-4-3-5-9-21/h3-5,8-9,12-15,19,22,25,29H,6-7,10-11,16-18H2,1-2H3
InChIKeyMYLAWTSARQWXQZ-UHFFFAOYSA-N
MW435.56 g/mol
LogP5.05
Rot. Bonds7

About 3-(N-cyclopentylanilino)-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione

3-(N-cyclopentylanilino)-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione (PubChem CID 10216727) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is 3-(N-cyclopentylanilino)-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione.

Molecular Properties

Compound Name3-(N-cyclopentylanilino)-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione
PubChem CID10216727
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Name3-(N-cyclopentylanilino)-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione
SMILESCC(C)C1(CCc2ccc(O)cc2)CC(=O)C(N(c2ccccc2)C2CCCC2)C(=O)O1
InChIInChI=1S/C27H33NO4/c1-19(2)27(17-16-20-12-14-23(29)15-13-20)18-24(30)25(26(31)32-27)28(22-10-6-7-11-22)21-8-4-3-5-9-21/h3-5,8-9,12-15,19,22,25,29H,6-7,10-11,16-18H2,1-2H3
InChIKeyMYLAWTSARQWXQZ-UHFFFAOYSA-N
XLogP5.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
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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Frequently Asked Questions

What is the IUPAC name of 3-(N-cyclopentylanilino)-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione?
The IUPAC name of 3-(N-cyclopentylanilino)-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione (CID 10216727) is 3-(N-cyclopentylanilino)-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione.
What is the SMILES notation for 3-(N-cyclopentylanilino)-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione?
The canonical SMILES for 3-(N-cyclopentylanilino)-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione is CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(N(c2ccccc2)C2CCCC2)C(=O)O1.
What is the InChIKey of 3-(N-cyclopentylanilino)-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione?
The InChIKey is MYLAWTSARQWXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO4/c1-19(2)27(17-16-20-12-14-23(29)15-13-20)18-24(30)25(26(31)32-27)28(22-10-6-7-11-22)21-8-4-3-5-9-21/h3-5,8-9,12-15,19,22,25,29H,6-7,10-11,16-18H2,1-2H3.
What are the key properties of 3-(N-cyclopentylanilino)-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione?
3-(N-cyclopentylanilino)-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione has a molecular weight of 435.56 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-cyclopentylanilino)-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione is sourced from PubChem (CID 10216727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).