2-[[5-chloro-2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetamide

C25H33ClN2O4 — CID 135487988

IUPAC2-[[5-chloro-2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetamide
SMILESCC(/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)=C\Cc1c(O)c(Cl)c(C)c(/C=N/CC(N)=O)c1O
InChIInChI=1S/C25H33ClN2O4/c1-14(10-11-25(5)15(2)7-9-20(29)17(25)4)6-8-18-23(31)19(12-28-13-21(27)30)16(3)22(26)24(18)32/h6,10-12,15,17,31-32H,7-9,13H2,1-5H3,(H2,27,30)/b11-10+,14-6+,28-12+/t15-,17+,25+/m1/s1
InChIKeyZFNNPVIUQIYCIP-KZQWYSTKSA-N
MW461.00 g/mol
LogP4.65
Rot. Bonds7

About 2-[[5-chloro-2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetamide

2-[[5-chloro-2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetamide (PubChem CID 135487988) has the molecular formula C25H33ClN2O4 and a molecular weight of 461.00 g/mol. Its IUPAC name is 2-[[5-chloro-2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-chloro-2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetamide
PubChem CID135487988
Molecular FormulaC25H33ClN2O4
Molecular Weight461.00 g/mol
Exact Mass460.21
IUPAC Name2-[[5-chloro-2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetamide
SMILESCC(/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)=C\Cc1c(O)c(Cl)c(C)c(/C=N/CC(N)=O)c1O
InChIInChI=1S/C25H33ClN2O4/c1-14(10-11-25(5)15(2)7-9-20(29)17(25)4)6-8-18-23(31)19(12-28-13-21(27)30)16(3)22(26)24(18)32/h6,10-12,15,17,31-32H,7-9,13H2,1-5H3,(H2,27,30)/b11-10+,14-6+,28-12+/t15-,17+,25+/m1/s1
InChIKeyZFNNPVIUQIYCIP-KZQWYSTKSA-N
XLogP4.65
TPSA112.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.00
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-[[5-chloro-2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetamide (CID 135487988) is 2-[[5-chloro-2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[[5-chloro-2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[[5-chloro-2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetamide is CC(/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)=C\Cc1c(O)c(Cl)c(C)c(/C=N/CC(N)=O)c1O.
What is the InChIKey of 2-[[5-chloro-2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetamide?
The InChIKey is ZFNNPVIUQIYCIP-KZQWYSTKSA-N. The full InChI is InChI=1S/C25H33ClN2O4/c1-14(10-11-25(5)15(2)7-9-20(29)17(25)4)6-8-18-23(31)19(12-28-13-21(27)30)16(3)22(26)24(18)32/h6,10-12,15,17,31-32H,7-9,13H2,1-5H3,(H2,27,30)/b11-10+,14-6+,28-12+/t15-,17+,25+/m1/s1.
What are the key properties of 2-[[5-chloro-2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetamide?
2-[[5-chloro-2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetamide has a molecular weight of 461.00 g/mol, XLogP of 4.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 135487988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).