N-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-6-methoxy-3-[(E)-methoxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]formamide

C26H35ClN2O4 — CID 155076213

IUPACN-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-6-methoxy-3-[(E)-methoxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]formamide
SMILESCO/N=C/c1c(C)c(Cl)c(OC)c(C/C=C(C)/C=C/[C@@]2(C)[C@H](C)CC/C(=N\C=O)[C@@H]2C)c1O
InChIInChI=1S/C26H35ClN2O4/c1-16(12-13-26(5)17(2)9-11-22(19(26)4)28-15-30)8-10-20-24(31)21(14-29-33-7)18(3)23(27)25(20)32-6/h8,12-15,17,19,31H,9-11H2,1-7H3/b13-12+,16-8+,28-22+,29-14+/t17-,19+,26+/m1/s1
InChIKeyCPORGJZQXVWFLM-HEZHHCRKSA-N
MW475.03 g/mol
LogP6.06
Rot. Bonds8

About N-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-6-methoxy-3-[(E)-methoxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]formamide

N-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-6-methoxy-3-[(E)-methoxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]formamide (PubChem CID 155076213) has the molecular formula C26H35ClN2O4 and a molecular weight of 475.03 g/mol. Its IUPAC name is N-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-6-methoxy-3-[(E)-methoxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]formamide.

Molecular Properties

Compound NameN-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-6-methoxy-3-[(E)-methoxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]formamide
PubChem CID155076213
Molecular FormulaC26H35ClN2O4
Molecular Weight475.03 g/mol
Exact Mass474.23
IUPAC NameN-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-6-methoxy-3-[(E)-methoxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]formamide
SMILESCO/N=C/c1c(C)c(Cl)c(OC)c(C/C=C(C)/C=C/[C@@]2(C)[C@H](C)CC/C(=N\C=O)[C@@H]2C)c1O
InChIInChI=1S/C26H35ClN2O4/c1-16(12-13-26(5)17(2)9-11-22(19(26)4)28-15-30)8-10-20-24(31)21(14-29-33-7)18(3)23(27)25(20)32-6/h8,12-15,17,19,31H,9-11H2,1-7H3/b13-12+,16-8+,28-22+,29-14+/t17-,19+,26+/m1/s1
InChIKeyCPORGJZQXVWFLM-HEZHHCRKSA-N
XLogP6.06
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.03
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-6-methoxy-3-[(E)-methoxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]formamide?
The IUPAC name of N-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-6-methoxy-3-[(E)-methoxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]formamide (CID 155076213) is N-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-6-methoxy-3-[(E)-methoxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]formamide.
What is the SMILES notation for N-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-6-methoxy-3-[(E)-methoxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]formamide?
The canonical SMILES for N-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-6-methoxy-3-[(E)-methoxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]formamide is CO/N=C/c1c(C)c(Cl)c(OC)c(C/C=C(C)/C=C/[C@@]2(C)[C@H](C)CC/C(=N\C=O)[C@@H]2C)c1O.
What is the InChIKey of N-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-6-methoxy-3-[(E)-methoxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]formamide?
The InChIKey is CPORGJZQXVWFLM-HEZHHCRKSA-N. The full InChI is InChI=1S/C26H35ClN2O4/c1-16(12-13-26(5)17(2)9-11-22(19(26)4)28-15-30)8-10-20-24(31)21(14-29-33-7)18(3)23(27)25(20)32-6/h8,12-15,17,19,31H,9-11H2,1-7H3/b13-12+,16-8+,28-22+,29-14+/t17-,19+,26+/m1/s1.
What are the key properties of N-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-6-methoxy-3-[(E)-methoxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]formamide?
N-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-6-methoxy-3-[(E)-methoxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]formamide has a molecular weight of 475.03 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R)-3-[(1E,3E)-5-[5-chloro-2-hydroxy-6-methoxy-3-[(E)-methoxyiminomethyl]-4-methylphenyl]-3-methylpenta-1,3-dienyl]-2,3,4-trimethylcyclohexylidene]formamide is sourced from PubChem (CID 155076213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).