4-chloro-5-methoxy-2-[(E)-methoxyiminomethyl]-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-(oxetan-3-ylamino)cyclohexyl]penta-2,4-dienyl]phenol

C28H41ClN2O4 — CID 137233022

About 4-chloro-5-methoxy-2-[(E)-methoxyiminomethyl]-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-(oxetan-3-ylamino)cyclohexyl]penta-2,4-dienyl]phenol

4-chloro-5-methoxy-2-[(E)-methoxyiminomethyl]-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-(oxetan-3-ylamino)cyclohexyl]penta-2,4-dienyl]phenol (PubChem CID 137233022) has the molecular formula C28H41ClN2O4 and a molecular weight of 505.10 g/mol. Its IUPAC name is 4-chloro-5-methoxy-2-[(E)-methoxyiminomethyl]-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-(oxetan-3-ylamino)cyclohexyl]penta-2,4-dienyl]phenol.

Molecular Properties

• Compound Name: 4-chloro-5-methoxy-2-[(E)-methoxyiminomethyl]-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-(oxetan-3-ylamino)cyclohexyl]penta-2,4-dienyl]phenol
• PubChem CID: 137233022
• Molecular Formula: C28H41ClN2O4
• Molecular Weight: 505.10 g/mol
• Exact Mass: 504.28
• IUPAC Name: 4-chloro-5-methoxy-2-[(E)-methoxyiminomethyl]-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-(oxetan-3-ylamino)cyclohexyl]penta-2,4-dienyl]phenol
• SMILES: CO/N=C/c1c(C)c(Cl)c(OC)c(C/C=C(C)/C=C/[C@@]2(C)[C@H](C)CCC(NC3COC3)[C@@H]2C)c1O
• InChI: InChI=1S/C28H41ClN2O4/c1-17(8-10-22-26(32)23(14-30-34-7)19(3)25(29)27(22)33-6)12-13-28(5)18(2)9-11-24(20(28)4)31-21-15-35-16-21/h8,12-14,18,20-21,24,31-32H,9-11,15-16H2,1-7H3/b13-12+,17-8+,30-14+/t18-,20+,24?,28+/m1/s1
• InChIKey: RPRCNUKXWAQPNC-SMLZQVDVSA-N
• XLogP: 5.82
• TPSA: 72.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.10
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-methoxy-2-[(E)-methoxyiminomethyl]-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-(oxetan-3-ylamino)cyclohexyl]penta-2,4-dienyl]phenol?

The IUPAC name of 4-chloro-5-methoxy-2-[(E)-methoxyiminomethyl]-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-(oxetan-3-ylamino)cyclohexyl]penta-2,4-dienyl]phenol (CID 137233022) is 4-chloro-5-methoxy-2-[(E)-methoxyiminomethyl]-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-(oxetan-3-ylamino)cyclohexyl]penta-2,4-dienyl]phenol.

What is the SMILES notation for 4-chloro-5-methoxy-2-[(E)-methoxyiminomethyl]-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-(oxetan-3-ylamino)cyclohexyl]penta-2,4-dienyl]phenol?

The canonical SMILES for 4-chloro-5-methoxy-2-[(E)-methoxyiminomethyl]-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-(oxetan-3-ylamino)cyclohexyl]penta-2,4-dienyl]phenol is CO/N=C/c1c(C)c(Cl)c(OC)c(C/C=C(C)/C=C/[C@@]2(C)[C@H](C)CCC(NC3COC3)[C@@H]2C)c1O.

What is the InChIKey of 4-chloro-5-methoxy-2-[(E)-methoxyiminomethyl]-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-(oxetan-3-ylamino)cyclohexyl]penta-2,4-dienyl]phenol?

The InChIKey is RPRCNUKXWAQPNC-SMLZQVDVSA-N. The full InChI is InChI=1S/C28H41ClN2O4/c1-17(8-10-22-26(32)23(14-30-34-7)19(3)25(29)27(22)33-6)12-13-28(5)18(2)9-11-24(20(28)4)31-21-15-35-16-21/h8,12-14,18,20-21,24,31-32H,9-11,15-16H2,1-7H3/b13-12+,17-8+,30-14+/t18-,20+,24?,28+/m1/s1.

What are the key properties of 4-chloro-5-methoxy-2-[(E)-methoxyiminomethyl]-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-(oxetan-3-ylamino)cyclohexyl]penta-2,4-dienyl]phenol?

4-chloro-5-methoxy-2-[(E)-methoxyiminomethyl]-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-(oxetan-3-ylamino)cyclohexyl]penta-2,4-dienyl]phenol has a molecular weight of 505.10 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-methoxy-2-[(E)-methoxyiminomethyl]-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-(oxetan-3-ylamino)cyclohexyl]penta-2,4-dienyl]phenol is sourced from PubChem (CID 137233022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).