2-[[5-chloro-3-[7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-2,4-dihydroxy-6-methylphenyl]methylideneamino]acetamide

C25H33ClN2O5 — CID 136658530

IUPAC2-[[5-chloro-3-[7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-2,4-dihydroxy-6-methylphenyl]methylideneamino]acetamide
SMILESCC(=CCc1c(O)c(Cl)c(C)c(/C=N/CC(N)=O)c1O)CCC=C(C)[C@@H]1CC(=O)C(C)(C)O1
InChIInChI=1S/C25H33ClN2O5/c1-14(7-6-8-15(2)19-11-20(29)25(4,5)33-19)9-10-17-23(31)18(12-28-13-21(27)30)16(3)22(26)24(17)32/h8-9,12,19,31-32H,6-7,10-11,13H2,1-5H3,(H2,27,30)/b14-9?,15-8?,28-12+/t19-/m0/s1
InChIKeyICWWGKGALYVSQS-BWCFTZJCSA-N
MW477.00 g/mol
LogP4.32
Rot. Bonds9

About 2-[[5-chloro-3-[7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-2,4-dihydroxy-6-methylphenyl]methylideneamino]acetamide

2-[[5-chloro-3-[7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-2,4-dihydroxy-6-methylphenyl]methylideneamino]acetamide (PubChem CID 136658530) has the molecular formula C25H33ClN2O5 and a molecular weight of 477.00 g/mol. Its IUPAC name is 2-[[5-chloro-3-[7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-2,4-dihydroxy-6-methylphenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-chloro-3-[7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-2,4-dihydroxy-6-methylphenyl]methylideneamino]acetamide
PubChem CID136658530
Molecular FormulaC25H33ClN2O5
Molecular Weight477.00 g/mol
Exact Mass476.21
IUPAC Name2-[[5-chloro-3-[7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-2,4-dihydroxy-6-methylphenyl]methylideneamino]acetamide
SMILESCC(=CCc1c(O)c(Cl)c(C)c(/C=N/CC(N)=O)c1O)CCC=C(C)[C@@H]1CC(=O)C(C)(C)O1
InChIInChI=1S/C25H33ClN2O5/c1-14(7-6-8-15(2)19-11-20(29)25(4,5)33-19)9-10-17-23(31)18(12-28-13-21(27)30)16(3)22(26)24(17)32/h8-9,12,19,31-32H,6-7,10-11,13H2,1-5H3,(H2,27,30)/b14-9?,15-8?,28-12+/t19-/m0/s1
InChIKeyICWWGKGALYVSQS-BWCFTZJCSA-N
XLogP4.32
TPSA122.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.00
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-3-[7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-2,4-dihydroxy-6-methylphenyl]methylideneamino]acetamide?
The IUPAC name of 2-[[5-chloro-3-[7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-2,4-dihydroxy-6-methylphenyl]methylideneamino]acetamide (CID 136658530) is 2-[[5-chloro-3-[7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-2,4-dihydroxy-6-methylphenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[[5-chloro-3-[7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-2,4-dihydroxy-6-methylphenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[[5-chloro-3-[7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-2,4-dihydroxy-6-methylphenyl]methylideneamino]acetamide is CC(=CCc1c(O)c(Cl)c(C)c(/C=N/CC(N)=O)c1O)CCC=C(C)[C@@H]1CC(=O)C(C)(C)O1.
What is the InChIKey of 2-[[5-chloro-3-[7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-2,4-dihydroxy-6-methylphenyl]methylideneamino]acetamide?
The InChIKey is ICWWGKGALYVSQS-BWCFTZJCSA-N. The full InChI is InChI=1S/C25H33ClN2O5/c1-14(7-6-8-15(2)19-11-20(29)25(4,5)33-19)9-10-17-23(31)18(12-28-13-21(27)30)16(3)22(26)24(17)32/h8-9,12,19,31-32H,6-7,10-11,13H2,1-5H3,(H2,27,30)/b14-9?,15-8?,28-12+/t19-/m0/s1.
What are the key properties of 2-[[5-chloro-3-[7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-2,4-dihydroxy-6-methylphenyl]methylideneamino]acetamide?
2-[[5-chloro-3-[7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-2,4-dihydroxy-6-methylphenyl]methylideneamino]acetamide has a molecular weight of 477.00 g/mol, XLogP of 4.32, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-3-[7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-2,4-dihydroxy-6-methylphenyl]methylideneamino]acetamide is sourced from PubChem (CID 136658530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).