3-[5-chloro-2-methyl-4-[(2E,4Z)-1-methylsulfonylhepta-2,4,6-trien-3-yl]phenyl]-4-hydroxy-9-(4,4,4-trifluorobutylsulfonyl)-1-oxa-9-azaspiro[4.5]dec-3-en-2-one

C27H31ClF3NO7S2 — CID 162584430

IUPAC3-[5-chloro-2-methyl-4-[(2E,4Z)-1-methylsulfonylhepta-2,4,6-trien-3-yl]phenyl]-4-hydroxy-9-(4,4,4-trifluorobutylsulfonyl)-1-oxa-9-azaspiro[4.5]dec-3-en-2-one
SMILESC=C/C=C\C(=C/CS(C)(=O)=O)c1cc(C)c(C2=C(O)C3(CCCN(S(=O)(=O)CCCC(F)(F)F)C3)OC2=O)cc1Cl
InChIInChI=1S/C27H31ClF3NO7S2/c1-4-5-8-19(9-14-40(3,35)36)21-15-18(2)20(16-22(21)28)23-24(33)26(39-25(23)34)10-6-12-32(17-26)41(37,38)13-7-11-27(29,30)31/h4-5,8-9,15-16,33H,1,6-7,10-14,17H2,2-3H3/b8-5-,19-9+
InChIKeyFNNQUPCAWIVOFA-IPQOHRGYSA-N
MW638.13 g/mol
LogP5.15
Rot. Bonds10

About 3-[5-chloro-2-methyl-4-[(2E,4Z)-1-methylsulfonylhepta-2,4,6-trien-3-yl]phenyl]-4-hydroxy-9-(4,4,4-trifluorobutylsulfonyl)-1-oxa-9-azaspiro[4.5]dec-3-en-2-one

3-[5-chloro-2-methyl-4-[(2E,4Z)-1-methylsulfonylhepta-2,4,6-trien-3-yl]phenyl]-4-hydroxy-9-(4,4,4-trifluorobutylsulfonyl)-1-oxa-9-azaspiro[4.5]dec-3-en-2-one (PubChem CID 162584430) has the molecular formula C27H31ClF3NO7S2 and a molecular weight of 638.13 g/mol. Its IUPAC name is 3-[5-chloro-2-methyl-4-[(2E,4Z)-1-methylsulfonylhepta-2,4,6-trien-3-yl]phenyl]-4-hydroxy-9-(4,4,4-trifluorobutylsulfonyl)-1-oxa-9-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[5-chloro-2-methyl-4-[(2E,4Z)-1-methylsulfonylhepta-2,4,6-trien-3-yl]phenyl]-4-hydroxy-9-(4,4,4-trifluorobutylsulfonyl)-1-oxa-9-azaspiro[4.5]dec-3-en-2-one
PubChem CID162584430
Molecular FormulaC27H31ClF3NO7S2
Molecular Weight638.13 g/mol
Exact Mass637.12
IUPAC Name3-[5-chloro-2-methyl-4-[(2E,4Z)-1-methylsulfonylhepta-2,4,6-trien-3-yl]phenyl]-4-hydroxy-9-(4,4,4-trifluorobutylsulfonyl)-1-oxa-9-azaspiro[4.5]dec-3-en-2-one
SMILESC=C/C=C\C(=C/CS(C)(=O)=O)c1cc(C)c(C2=C(O)C3(CCCN(S(=O)(=O)CCCC(F)(F)F)C3)OC2=O)cc1Cl
InChIInChI=1S/C27H31ClF3NO7S2/c1-4-5-8-19(9-14-40(3,35)36)21-15-18(2)20(16-22(21)28)23-24(33)26(39-25(23)34)10-6-12-32(17-26)41(37,38)13-7-11-27(29,30)31/h4-5,8-9,15-16,33H,1,6-7,10-14,17H2,2-3H3/b8-5-,19-9+
InChIKeyFNNQUPCAWIVOFA-IPQOHRGYSA-N
XLogP5.15
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.13
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[5-chloro-2-methyl-4-[(2E,4Z)-1-methylsulfonylhepta-2,4,6-trien-3-yl]phenyl]-4-hydroxy-9-(4,4,4-trifluorobutylsulfonyl)-1-oxa-9-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-[5-chloro-2-methyl-4-[(2E,4Z)-1-methylsulfonylhepta-2,4,6-trien-3-yl]phenyl]-4-hydroxy-9-(4,4,4-trifluorobutylsulfonyl)-1-oxa-9-azaspiro[4.5]dec-3-en-2-one (CID 162584430) is 3-[5-chloro-2-methyl-4-[(2E,4Z)-1-methylsulfonylhepta-2,4,6-trien-3-yl]phenyl]-4-hydroxy-9-(4,4,4-trifluorobutylsulfonyl)-1-oxa-9-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-[5-chloro-2-methyl-4-[(2E,4Z)-1-methylsulfonylhepta-2,4,6-trien-3-yl]phenyl]-4-hydroxy-9-(4,4,4-trifluorobutylsulfonyl)-1-oxa-9-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[5-chloro-2-methyl-4-[(2E,4Z)-1-methylsulfonylhepta-2,4,6-trien-3-yl]phenyl]-4-hydroxy-9-(4,4,4-trifluorobutylsulfonyl)-1-oxa-9-azaspiro[4.5]dec-3-en-2-one is C=C/C=C\C(=C/CS(C)(=O)=O)c1cc(C)c(C2=C(O)C3(CCCN(S(=O)(=O)CCCC(F)(F)F)C3)OC2=O)cc1Cl.
What is the InChIKey of 3-[5-chloro-2-methyl-4-[(2E,4Z)-1-methylsulfonylhepta-2,4,6-trien-3-yl]phenyl]-4-hydroxy-9-(4,4,4-trifluorobutylsulfonyl)-1-oxa-9-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is FNNQUPCAWIVOFA-IPQOHRGYSA-N. The full InChI is InChI=1S/C27H31ClF3NO7S2/c1-4-5-8-19(9-14-40(3,35)36)21-15-18(2)20(16-22(21)28)23-24(33)26(39-25(23)34)10-6-12-32(17-26)41(37,38)13-7-11-27(29,30)31/h4-5,8-9,15-16,33H,1,6-7,10-14,17H2,2-3H3/b8-5-,19-9+.
What are the key properties of 3-[5-chloro-2-methyl-4-[(2E,4Z)-1-methylsulfonylhepta-2,4,6-trien-3-yl]phenyl]-4-hydroxy-9-(4,4,4-trifluorobutylsulfonyl)-1-oxa-9-azaspiro[4.5]dec-3-en-2-one?
3-[5-chloro-2-methyl-4-[(2E,4Z)-1-methylsulfonylhepta-2,4,6-trien-3-yl]phenyl]-4-hydroxy-9-(4,4,4-trifluorobutylsulfonyl)-1-oxa-9-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 638.13 g/mol, XLogP of 5.15, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-methyl-4-[(2E,4Z)-1-methylsulfonylhepta-2,4,6-trien-3-yl]phenyl]-4-hydroxy-9-(4,4,4-trifluorobutylsulfonyl)-1-oxa-9-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 162584430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).