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

C28H34Cl2N2O3 — CID 19814360

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
SMILESCCCCN1C(=O)OC2(CCN(CCC=C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)C1(C)O
InChIInChI=1S/C28H34Cl2N2O3/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
InChIKeyVYFZSMLNHHYYEI-UHFFFAOYSA-N
MW517.50 g/mol
LogP6.61
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

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 (PubChem CID 19814360) has the molecular formula C28H34Cl2N2O3 and a molecular weight of 517.50 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.

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
PubChem CID19814360
Molecular FormulaC28H34Cl2N2O3
Molecular Weight517.50 g/mol
Exact Mass516.19
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
SMILESCCCCN1C(=O)OC2(CCN(CCC=C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)C1(C)O
InChIInChI=1S/C28H34Cl2N2O3/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
InChIKeyVYFZSMLNHHYYEI-UHFFFAOYSA-N
XLogP6.61
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.50
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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?
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 (CID 19814360) 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.
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?
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 is CCCCN1C(=O)OC2(CCN(CCC=C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)C1(C)O.
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?
The InChIKey is VYFZSMLNHHYYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2N2O3/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.
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?
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 has a molecular weight of 517.50 g/mol, XLogP of 6.61, 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 is sourced from PubChem (CID 19814360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).