3-[(1Z)-buta-1,3-dienyl]-2-[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenoxy]-4-methyl-2H-furan-5-one;ethane

C29H45NO4 — CID 142065586

IUPAC3-[(1Z)-buta-1,3-dienyl]-2-[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenoxy]-4-methyl-2H-furan-5-one;ethane
SMILESC=C/C=C\C1=C(C)C(=O)OC1Oc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.CC.CC
InChIInChI=1S/C25H33NO4.2C2H6/c1-5-6-10-21-18(2)23(27)30-24(21)29-20-13-11-19(12-14-20)22(17-26(3)4)25(28)15-8-7-9-16-25;2*1-2/h5-6,10-14,22,24,28H,1,7-9,15-17H2,2-4H3;2*1-2H3/b10-6-;;
InChIKeyYKOWZUCQDZFTFG-LVLXLXDWSA-N
MW471.68 g/mol
LogP6.40
Rot. Bonds8

About 3-[(1Z)-buta-1,3-dienyl]-2-[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenoxy]-4-methyl-2H-furan-5-one;ethane

3-[(1Z)-buta-1,3-dienyl]-2-[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenoxy]-4-methyl-2H-furan-5-one;ethane (PubChem CID 142065586) has the molecular formula C29H45NO4 and a molecular weight of 471.68 g/mol. Its IUPAC name is 3-[(1Z)-buta-1,3-dienyl]-2-[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenoxy]-4-methyl-2H-furan-5-one;ethane.

Molecular Properties

Compound Name3-[(1Z)-buta-1,3-dienyl]-2-[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenoxy]-4-methyl-2H-furan-5-one;ethane
PubChem CID142065586
Molecular FormulaC29H45NO4
Molecular Weight471.68 g/mol
Exact Mass471.33
IUPAC Name3-[(1Z)-buta-1,3-dienyl]-2-[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenoxy]-4-methyl-2H-furan-5-one;ethane
SMILESC=C/C=C\C1=C(C)C(=O)OC1Oc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.CC.CC
InChIInChI=1S/C25H33NO4.2C2H6/c1-5-6-10-21-18(2)23(27)30-24(21)29-20-13-11-19(12-14-20)22(17-26(3)4)25(28)15-8-7-9-16-25;2*1-2/h5-6,10-14,22,24,28H,1,7-9,15-17H2,2-4H3;2*1-2H3/b10-6-;;
InChIKeyYKOWZUCQDZFTFG-LVLXLXDWSA-N
XLogP6.40
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.68
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-2-[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenoxy]-4-methyl-2H-furan-5-one;ethane?
The IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-2-[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenoxy]-4-methyl-2H-furan-5-one;ethane (CID 142065586) is 3-[(1Z)-buta-1,3-dienyl]-2-[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenoxy]-4-methyl-2H-furan-5-one;ethane.
What is the SMILES notation for 3-[(1Z)-buta-1,3-dienyl]-2-[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenoxy]-4-methyl-2H-furan-5-one;ethane?
The canonical SMILES for 3-[(1Z)-buta-1,3-dienyl]-2-[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenoxy]-4-methyl-2H-furan-5-one;ethane is C=C/C=C\C1=C(C)C(=O)OC1Oc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.CC.CC.
What is the InChIKey of 3-[(1Z)-buta-1,3-dienyl]-2-[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenoxy]-4-methyl-2H-furan-5-one;ethane?
The InChIKey is YKOWZUCQDZFTFG-LVLXLXDWSA-N. The full InChI is InChI=1S/C25H33NO4.2C2H6/c1-5-6-10-21-18(2)23(27)30-24(21)29-20-13-11-19(12-14-20)22(17-26(3)4)25(28)15-8-7-9-16-25;2*1-2/h5-6,10-14,22,24,28H,1,7-9,15-17H2,2-4H3;2*1-2H3/b10-6-;;.
What are the key properties of 3-[(1Z)-buta-1,3-dienyl]-2-[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenoxy]-4-methyl-2H-furan-5-one;ethane?
3-[(1Z)-buta-1,3-dienyl]-2-[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenoxy]-4-methyl-2H-furan-5-one;ethane has a molecular weight of 471.68 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z)-buta-1,3-dienyl]-2-[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenoxy]-4-methyl-2H-furan-5-one;ethane is sourced from PubChem (CID 142065586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).