8-[4,4-bis(4-chlorophenyl)but-3-enyl]-3-butyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride

C28H35Cl3N2O3 — CID 19814359

IUPAC8-[4,4-bis(4-chlorophenyl)but-3-enyl]-3-butyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride
SMILESCCCCN1C(=O)OC2(CCN(CCC=C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)C1(C)O.Cl
InChIInChI=1S/C28H34Cl2N2O3.ClH/c1-3-4-18-32-26(33)35-28(27(32,2)34)15-19-31(20-16-28)17-5-6-25(21-7-11-23(29)12-8-21)22-9-13-24(30)14-10-22;/h6-14,34H,3-5,15-20H2,1-2H3;1H
InChIKeyTVYKQMYTMFMFGW-UHFFFAOYSA-N
MW553.96 g/mol
LogP7.03
Rot. Bonds8

About 8-[4,4-bis(4-chlorophenyl)but-3-enyl]-3-butyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride

8-[4,4-bis(4-chlorophenyl)but-3-enyl]-3-butyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride (PubChem CID 19814359) has the molecular formula C28H35Cl3N2O3 and a molecular weight of 553.96 g/mol. Its IUPAC name is 8-[4,4-bis(4-chlorophenyl)but-3-enyl]-3-butyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride.

Molecular Properties

Compound Name8-[4,4-bis(4-chlorophenyl)but-3-enyl]-3-butyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride
PubChem CID19814359
Molecular FormulaC28H35Cl3N2O3
Molecular Weight553.96 g/mol
Exact Mass552.17
IUPAC Name8-[4,4-bis(4-chlorophenyl)but-3-enyl]-3-butyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride
SMILESCCCCN1C(=O)OC2(CCN(CCC=C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)C1(C)O.Cl
InChIInChI=1S/C28H34Cl2N2O3.ClH/c1-3-4-18-32-26(33)35-28(27(32,2)34)15-19-31(20-16-28)17-5-6-25(21-7-11-23(29)12-8-21)22-9-13-24(30)14-10-22;/h6-14,34H,3-5,15-20H2,1-2H3;1H
InChIKeyTVYKQMYTMFMFGW-UHFFFAOYSA-N
XLogP7.03
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.96
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-[4,4-bis(4-chlorophenyl)but-3-enyl]-3-butyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[4,4-bis(4-chlorophenyl)but-3-enyl]-3-butyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride?
The IUPAC name of 8-[4,4-bis(4-chlorophenyl)but-3-enyl]-3-butyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride (CID 19814359) is 8-[4,4-bis(4-chlorophenyl)but-3-enyl]-3-butyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride.
What is the SMILES notation for 8-[4,4-bis(4-chlorophenyl)but-3-enyl]-3-butyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride?
The canonical SMILES for 8-[4,4-bis(4-chlorophenyl)but-3-enyl]-3-butyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride is CCCCN1C(=O)OC2(CCN(CCC=C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)C1(C)O.Cl.
What is the InChIKey of 8-[4,4-bis(4-chlorophenyl)but-3-enyl]-3-butyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride?
The InChIKey is TVYKQMYTMFMFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2N2O3.ClH/c1-3-4-18-32-26(33)35-28(27(32,2)34)15-19-31(20-16-28)17-5-6-25(21-7-11-23(29)12-8-21)22-9-13-24(30)14-10-22;/h6-14,34H,3-5,15-20H2,1-2H3;1H.
What are the key properties of 8-[4,4-bis(4-chlorophenyl)but-3-enyl]-3-butyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride?
8-[4,4-bis(4-chlorophenyl)but-3-enyl]-3-butyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride has a molecular weight of 553.96 g/mol, XLogP of 7.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4,4-bis(4-chlorophenyl)but-3-enyl]-3-butyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride is sourced from PubChem (CID 19814359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).