(E)-6-(4-butoxyphenyl)-5-cyclopentyl-6-[4-[3-(dimethylamino)propoxy]phenyl]hex-5-en-2-one

C32H45NO3 — CID 162278143

IUPAC(E)-6-(4-butoxyphenyl)-5-cyclopentyl-6-[4-[3-(dimethylamino)propoxy]phenyl]hex-5-en-2-one
SMILESCCCCOc1ccc(/C(=C(/CCC(C)=O)C2CCCC2)c2ccc(OCCCN(C)C)cc2)cc1
InChIInChI=1S/C32H45NO3/c1-5-6-23-35-29-17-13-27(14-18-29)32(31(21-12-25(2)34)26-10-7-8-11-26)28-15-19-30(20-16-28)36-24-9-22-33(3)4/h13-20,26H,5-12,21-24H2,1-4H3/b32-31+
InChIKeyAHBHJJFYIZIOFY-QNEJGDQOSA-N
MW491.72 g/mol
LogP7.56
Rot. Bonds15

About (E)-6-(4-butoxyphenyl)-5-cyclopentyl-6-[4-[3-(dimethylamino)propoxy]phenyl]hex-5-en-2-one

(E)-6-(4-butoxyphenyl)-5-cyclopentyl-6-[4-[3-(dimethylamino)propoxy]phenyl]hex-5-en-2-one (PubChem CID 162278143) has the molecular formula C32H45NO3 and a molecular weight of 491.72 g/mol. Its IUPAC name is (E)-6-(4-butoxyphenyl)-5-cyclopentyl-6-[4-[3-(dimethylamino)propoxy]phenyl]hex-5-en-2-one.

Molecular Properties

Compound Name(E)-6-(4-butoxyphenyl)-5-cyclopentyl-6-[4-[3-(dimethylamino)propoxy]phenyl]hex-5-en-2-one
PubChem CID162278143
Molecular FormulaC32H45NO3
Molecular Weight491.72 g/mol
Exact Mass491.34
IUPAC Name(E)-6-(4-butoxyphenyl)-5-cyclopentyl-6-[4-[3-(dimethylamino)propoxy]phenyl]hex-5-en-2-one
SMILESCCCCOc1ccc(/C(=C(/CCC(C)=O)C2CCCC2)c2ccc(OCCCN(C)C)cc2)cc1
InChIInChI=1S/C32H45NO3/c1-5-6-23-35-29-17-13-27(14-18-29)32(31(21-12-25(2)34)26-10-7-8-11-26)28-15-19-30(20-16-28)36-24-9-22-33(3)4/h13-20,26H,5-12,21-24H2,1-4H3/b32-31+
InChIKeyAHBHJJFYIZIOFY-QNEJGDQOSA-N
XLogP7.56
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.72
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6-(4-butoxyphenyl)-5-cyclopentyl-6-[4-[3-(dimethylamino)propoxy]phenyl]hex-5-en-2-one?
The IUPAC name of (E)-6-(4-butoxyphenyl)-5-cyclopentyl-6-[4-[3-(dimethylamino)propoxy]phenyl]hex-5-en-2-one (CID 162278143) is (E)-6-(4-butoxyphenyl)-5-cyclopentyl-6-[4-[3-(dimethylamino)propoxy]phenyl]hex-5-en-2-one.
What is the SMILES notation for (E)-6-(4-butoxyphenyl)-5-cyclopentyl-6-[4-[3-(dimethylamino)propoxy]phenyl]hex-5-en-2-one?
The canonical SMILES for (E)-6-(4-butoxyphenyl)-5-cyclopentyl-6-[4-[3-(dimethylamino)propoxy]phenyl]hex-5-en-2-one is CCCCOc1ccc(/C(=C(/CCC(C)=O)C2CCCC2)c2ccc(OCCCN(C)C)cc2)cc1.
What is the InChIKey of (E)-6-(4-butoxyphenyl)-5-cyclopentyl-6-[4-[3-(dimethylamino)propoxy]phenyl]hex-5-en-2-one?
The InChIKey is AHBHJJFYIZIOFY-QNEJGDQOSA-N. The full InChI is InChI=1S/C32H45NO3/c1-5-6-23-35-29-17-13-27(14-18-29)32(31(21-12-25(2)34)26-10-7-8-11-26)28-15-19-30(20-16-28)36-24-9-22-33(3)4/h13-20,26H,5-12,21-24H2,1-4H3/b32-31+.
What are the key properties of (E)-6-(4-butoxyphenyl)-5-cyclopentyl-6-[4-[3-(dimethylamino)propoxy]phenyl]hex-5-en-2-one?
(E)-6-(4-butoxyphenyl)-5-cyclopentyl-6-[4-[3-(dimethylamino)propoxy]phenyl]hex-5-en-2-one has a molecular weight of 491.72 g/mol, XLogP of 7.56, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(4-butoxyphenyl)-5-cyclopentyl-6-[4-[3-(dimethylamino)propoxy]phenyl]hex-5-en-2-one is sourced from PubChem (CID 162278143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).