4-chloro-2-(hydroxymethyliminomethyl)-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,3E,6R)-1,2,6-trimethyl-3-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]phenol

C31H46ClN3O5 — CID 172945960

IUPAC4-chloro-2-(hydroxymethyliminomethyl)-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,3E,6R)-1,2,6-trimethyl-3-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]phenol
SMILESCOc1c(Cl)c(C)c(C=NCO)c(O)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CC/C(=N\OCCN2CCOCC2)[C@@H]1C
InChIInChI=1S/C31H46ClN3O5/c1-21(7-9-25-29(37)26(19-33-20-36)23(3)28(32)30(25)38-6)11-12-31(5)22(2)8-10-27(24(31)4)34-40-18-15-35-13-16-39-17-14-35/h7,11-12,19,22,24,36-37H,8-10,13-18,20H2,1-6H3/b12-11+,21-7+,33-19?,34-27+/t22-,24+,31+/m1/s1
InChIKeyGLXBYRITFUETNH-DPYYBVGHSA-N
MW576.18 g/mol
LogP5.55
Rot. Bonds11

About 4-chloro-2-(hydroxymethyliminomethyl)-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,3E,6R)-1,2,6-trimethyl-3-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]phenol

4-chloro-2-(hydroxymethyliminomethyl)-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,3E,6R)-1,2,6-trimethyl-3-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]phenol (PubChem CID 172945960) has the molecular formula C31H46ClN3O5 and a molecular weight of 576.18 g/mol. Its IUPAC name is 4-chloro-2-(hydroxymethyliminomethyl)-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,3E,6R)-1,2,6-trimethyl-3-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]phenol.

Molecular Properties

Compound Name4-chloro-2-(hydroxymethyliminomethyl)-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,3E,6R)-1,2,6-trimethyl-3-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]phenol
PubChem CID172945960
Molecular FormulaC31H46ClN3O5
Molecular Weight576.18 g/mol
Exact Mass575.31
IUPAC Name4-chloro-2-(hydroxymethyliminomethyl)-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,3E,6R)-1,2,6-trimethyl-3-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]phenol
SMILESCOc1c(Cl)c(C)c(C=NCO)c(O)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CC/C(=N\OCCN2CCOCC2)[C@@H]1C
InChIInChI=1S/C31H46ClN3O5/c1-21(7-9-25-29(37)26(19-33-20-36)23(3)28(32)30(25)38-6)11-12-31(5)22(2)8-10-27(24(31)4)34-40-18-15-35-13-16-39-17-14-35/h7,11-12,19,22,24,36-37H,8-10,13-18,20H2,1-6H3/b12-11+,21-7+,33-19?,34-27+/t22-,24+,31+/m1/s1
InChIKeyGLXBYRITFUETNH-DPYYBVGHSA-N
XLogP5.55
TPSA96.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.18
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 4-chloro-2-(hydroxymethyliminomethyl)-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,3E,6R)-1,2,6-trimethyl-3-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]phenol?
The IUPAC name of 4-chloro-2-(hydroxymethyliminomethyl)-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,3E,6R)-1,2,6-trimethyl-3-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]phenol (CID 172945960) is 4-chloro-2-(hydroxymethyliminomethyl)-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,3E,6R)-1,2,6-trimethyl-3-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]phenol.
What is the SMILES notation for 4-chloro-2-(hydroxymethyliminomethyl)-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,3E,6R)-1,2,6-trimethyl-3-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]phenol?
The canonical SMILES for 4-chloro-2-(hydroxymethyliminomethyl)-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,3E,6R)-1,2,6-trimethyl-3-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]phenol is COc1c(Cl)c(C)c(C=NCO)c(O)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CC/C(=N\OCCN2CCOCC2)[C@@H]1C.
What is the InChIKey of 4-chloro-2-(hydroxymethyliminomethyl)-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,3E,6R)-1,2,6-trimethyl-3-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]phenol?
The InChIKey is GLXBYRITFUETNH-DPYYBVGHSA-N. The full InChI is InChI=1S/C31H46ClN3O5/c1-21(7-9-25-29(37)26(19-33-20-36)23(3)28(32)30(25)38-6)11-12-31(5)22(2)8-10-27(24(31)4)34-40-18-15-35-13-16-39-17-14-35/h7,11-12,19,22,24,36-37H,8-10,13-18,20H2,1-6H3/b12-11+,21-7+,33-19?,34-27+/t22-,24+,31+/m1/s1.
What are the key properties of 4-chloro-2-(hydroxymethyliminomethyl)-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,3E,6R)-1,2,6-trimethyl-3-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]phenol?
4-chloro-2-(hydroxymethyliminomethyl)-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,3E,6R)-1,2,6-trimethyl-3-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]phenol has a molecular weight of 576.18 g/mol, XLogP of 5.55, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(hydroxymethyliminomethyl)-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,3E,6R)-1,2,6-trimethyl-3-(2-morpholin-4-ylethoxyimino)cyclohexyl]penta-2,4-dienyl]phenol is sourced from PubChem (CID 172945960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).