3,4-dimethyl-5-[(2-morpholin-4-ylsulfonylphenyl)methyl]-7-phenyl-6-(2,2,2-trifluoroethyl)octa-2,4,6-trienoic acid

C29H32F3NO5S — CID 123152287

IUPAC3,4-dimethyl-5-[(2-morpholin-4-ylsulfonylphenyl)methyl]-7-phenyl-6-(2,2,2-trifluoroethyl)octa-2,4,6-trienoic acid
SMILESCC(=CC(=O)O)C(C)=C(Cc1ccccc1S(=O)(=O)N1CCOCC1)C(CC(F)(F)F)=C(C)c1ccccc1
InChIInChI=1S/C29H32F3NO5S/c1-20(17-28(34)35)21(2)25(26(19-29(30,31)32)22(3)23-9-5-4-6-10-23)18-24-11-7-8-12-27(24)39(36,37)33-13-15-38-16-14-33/h4-12,17H,13-16,18-19H2,1-3H3,(H,34,35)
InChIKeyNEUCRBUBSWJEEB-UHFFFAOYSA-N
MW563.64 g/mol
LogP6.02
Rot. Bonds9

About 3,4-dimethyl-5-[(2-morpholin-4-ylsulfonylphenyl)methyl]-7-phenyl-6-(2,2,2-trifluoroethyl)octa-2,4,6-trienoic acid

3,4-dimethyl-5-[(2-morpholin-4-ylsulfonylphenyl)methyl]-7-phenyl-6-(2,2,2-trifluoroethyl)octa-2,4,6-trienoic acid (PubChem CID 123152287) has the molecular formula C29H32F3NO5S and a molecular weight of 563.64 g/mol. Its IUPAC name is 3,4-dimethyl-5-[(2-morpholin-4-ylsulfonylphenyl)methyl]-7-phenyl-6-(2,2,2-trifluoroethyl)octa-2,4,6-trienoic acid.

Molecular Properties

Compound Name3,4-dimethyl-5-[(2-morpholin-4-ylsulfonylphenyl)methyl]-7-phenyl-6-(2,2,2-trifluoroethyl)octa-2,4,6-trienoic acid
PubChem CID123152287
Molecular FormulaC29H32F3NO5S
Molecular Weight563.64 g/mol
Exact Mass563.20
IUPAC Name3,4-dimethyl-5-[(2-morpholin-4-ylsulfonylphenyl)methyl]-7-phenyl-6-(2,2,2-trifluoroethyl)octa-2,4,6-trienoic acid
SMILESCC(=CC(=O)O)C(C)=C(Cc1ccccc1S(=O)(=O)N1CCOCC1)C(CC(F)(F)F)=C(C)c1ccccc1
InChIInChI=1S/C29H32F3NO5S/c1-20(17-28(34)35)21(2)25(26(19-29(30,31)32)22(3)23-9-5-4-6-10-23)18-24-11-7-8-12-27(24)39(36,37)33-13-15-38-16-14-33/h4-12,17H,13-16,18-19H2,1-3H3,(H,34,35)
InChIKeyNEUCRBUBSWJEEB-UHFFFAOYSA-N
XLogP6.02
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.64
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

bis(4-(2-benzylphenyl)sulfonylmorpholine);sulfane
CID 68565404
ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenyl-4-(2,2,2-trifluoroacetyl)pyrrol-1-yl]acetate
CID 53246384
N-[(2-morpholin-4-ylsulfonylphenyl)methyl]propan-2-amine
CID 60721221
2-[3-cyano-2,5-dimethyl-4-[(2-morpholin-4-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid
CID 67239161
2-morpholin-4-ylsulfonylphenol
CID 79020270
2-morpholin-4-ylsulfonylbenzenesulfonamide
CID 43342653
2-amino-3-morpholin-4-ylsulfonylbenzoic acid
CID 155339937
6-methyl-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]pyridine-3-carboxamide
CID 18149126
4-(2-chlorophenyl)sulfonylmorpholine
CID 7938037
4-(1,4,7-dioxazonan-7-ylsulfonyl)-3-methylbenzoic acid
CID 166273277
2-morpholin-4-ylsulfonylbenzohydrazide
CID 71258107
4-[2-[(3-fluoro-3-methylsulfanylpiperidin-1-yl)methyl]phenyl]sulfonylmorpholine
CID 167009188

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-[(2-morpholin-4-ylsulfonylphenyl)methyl]-7-phenyl-6-(2,2,2-trifluoroethyl)octa-2,4,6-trienoic acid?
The IUPAC name of 3,4-dimethyl-5-[(2-morpholin-4-ylsulfonylphenyl)methyl]-7-phenyl-6-(2,2,2-trifluoroethyl)octa-2,4,6-trienoic acid (CID 123152287) is 3,4-dimethyl-5-[(2-morpholin-4-ylsulfonylphenyl)methyl]-7-phenyl-6-(2,2,2-trifluoroethyl)octa-2,4,6-trienoic acid.
What is the SMILES notation for 3,4-dimethyl-5-[(2-morpholin-4-ylsulfonylphenyl)methyl]-7-phenyl-6-(2,2,2-trifluoroethyl)octa-2,4,6-trienoic acid?
The canonical SMILES for 3,4-dimethyl-5-[(2-morpholin-4-ylsulfonylphenyl)methyl]-7-phenyl-6-(2,2,2-trifluoroethyl)octa-2,4,6-trienoic acid is CC(=CC(=O)O)C(C)=C(Cc1ccccc1S(=O)(=O)N1CCOCC1)C(CC(F)(F)F)=C(C)c1ccccc1.
What is the InChIKey of 3,4-dimethyl-5-[(2-morpholin-4-ylsulfonylphenyl)methyl]-7-phenyl-6-(2,2,2-trifluoroethyl)octa-2,4,6-trienoic acid?
The InChIKey is NEUCRBUBSWJEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3NO5S/c1-20(17-28(34)35)21(2)25(26(19-29(30,31)32)22(3)23-9-5-4-6-10-23)18-24-11-7-8-12-27(24)39(36,37)33-13-15-38-16-14-33/h4-12,17H,13-16,18-19H2,1-3H3,(H,34,35).
What are the key properties of 3,4-dimethyl-5-[(2-morpholin-4-ylsulfonylphenyl)methyl]-7-phenyl-6-(2,2,2-trifluoroethyl)octa-2,4,6-trienoic acid?
3,4-dimethyl-5-[(2-morpholin-4-ylsulfonylphenyl)methyl]-7-phenyl-6-(2,2,2-trifluoroethyl)octa-2,4,6-trienoic acid has a molecular weight of 563.64 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-[(2-morpholin-4-ylsulfonylphenyl)methyl]-7-phenyl-6-(2,2,2-trifluoroethyl)octa-2,4,6-trienoic acid is sourced from PubChem (CID 123152287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).