[(2S,3S,4R,5Z)-2-bromo-5-methoxyimino-4-methyl-3-(4-methylbenzoyl)oxypentyl] 4-methylbenzoate

C23H26BrNO5 — CID 172985425

IUPAC[(2S,3S,4R,5Z)-2-bromo-5-methoxyimino-4-methyl-3-(4-methylbenzoyl)oxypentyl] 4-methylbenzoate
SMILESCO/N=C\[C@@H](C)[C@H](OC(=O)c1ccc(C)cc1)[C@@H](Br)COC(=O)c1ccc(C)cc1
InChIInChI=1S/C23H26BrNO5/c1-15-5-9-18(10-6-15)22(26)29-14-20(24)21(17(3)13-25-28-4)30-23(27)19-11-7-16(2)8-12-19/h5-13,17,20-21H,14H2,1-4H3/b25-13-/t17-,20+,21+/m1/s1
InChIKeyKEZAWGNSNFBKQN-MQPWDFQNSA-N
MW476.37 g/mol
LogP4.72
Rot. Bonds9

About [(2S,3S,4R,5Z)-2-bromo-5-methoxyimino-4-methyl-3-(4-methylbenzoyl)oxypentyl] 4-methylbenzoate

[(2S,3S,4R,5Z)-2-bromo-5-methoxyimino-4-methyl-3-(4-methylbenzoyl)oxypentyl] 4-methylbenzoate (PubChem CID 172985425) has the molecular formula C23H26BrNO5 and a molecular weight of 476.37 g/mol. Its IUPAC name is [(2S,3S,4R,5Z)-2-bromo-5-methoxyimino-4-methyl-3-(4-methylbenzoyl)oxypentyl] 4-methylbenzoate.

Molecular Properties

Compound Name[(2S,3S,4R,5Z)-2-bromo-5-methoxyimino-4-methyl-3-(4-methylbenzoyl)oxypentyl] 4-methylbenzoate
PubChem CID172985425
Molecular FormulaC23H26BrNO5
Molecular Weight476.37 g/mol
Exact Mass475.10
IUPAC Name[(2S,3S,4R,5Z)-2-bromo-5-methoxyimino-4-methyl-3-(4-methylbenzoyl)oxypentyl] 4-methylbenzoate
SMILESCO/N=C\[C@@H](C)[C@H](OC(=O)c1ccc(C)cc1)[C@@H](Br)COC(=O)c1ccc(C)cc1
InChIInChI=1S/C23H26BrNO5/c1-15-5-9-18(10-6-15)22(26)29-14-20(24)21(17(3)13-25-28-4)30-23(27)19-11-7-16(2)8-12-19/h5-13,17,20-21H,14H2,1-4H3/b25-13-/t17-,20+,21+/m1/s1
InChIKeyKEZAWGNSNFBKQN-MQPWDFQNSA-N
XLogP4.72
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.37
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5Z)-2-bromo-5-methoxyimino-4-methyl-3-(4-methylbenzoyl)oxypentyl] 4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3S,4R,5Z)-2-bromo-4-fluoro-5-methoxyimino-3-(4-methylbenzoyl)oxypentyl] 4-methylbenzoate
CID 140676104
[(2S,3S,4R,5E)-2-bromo-5-methoxyimino-3,4-bis[(4-methylbenzoyl)oxy]pentyl] 4-methylbenzoate
CID 118108943
[(5E)-2-bromo-4-fluoro-3-(4-methoxybenzoyl)oxy-5-methoxyiminopentyl] 4-methoxybenzoate
CID 142770150
[(2S,3S,4S,5E)-2-hydroxy-5-methoxyimino-3,4-bis[(4-methylbenzoyl)oxy]pentyl] 4-methylbenzoate
CID 118337744
[(2S,3S,4R,5Z)-2-bromo-4-fluoro-5-methoxyimino-3-(naphthalene-2-carbonyloxy)pentyl] naphthalene-2-carboxylate
CID 118688642
[2-bromo-3-(4-chlorobenzoyl)oxy-4-fluoro-5-oxopentyl] 4-chlorobenzoate
CID 118108899
[(2R,3R,4R,5Z)-4-fluoro-2-hydroxy-5-methoxyimino-3-[4-(trifluoromethyl)benzoyl]oxypentyl] 4-(trifluoromethyl)benzoate
CID 118688985
2,3-bis[(4-methylbenzoyl)oxy]propanoic acid;ethane
CID 143935752
3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate
CID 71272137
2-methylpropanoyloxymethyl 4-methylbenzoate
CID 153349811
[(2S,3R,4R,5Z)-5-methoxyimino-3,4-bis[(4-phenylbenzoyl)oxy]-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-phenylbenzoate
CID 118337641
2-[4-[cyclobutylidene(2-methylpropoxy)methyl]benzoyl]oxypropyl 4-methylbenzoate
CID 144867901

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5Z)-2-bromo-5-methoxyimino-4-methyl-3-(4-methylbenzoyl)oxypentyl] 4-methylbenzoate?
The IUPAC name of [(2S,3S,4R,5Z)-2-bromo-5-methoxyimino-4-methyl-3-(4-methylbenzoyl)oxypentyl] 4-methylbenzoate (CID 172985425) is [(2S,3S,4R,5Z)-2-bromo-5-methoxyimino-4-methyl-3-(4-methylbenzoyl)oxypentyl] 4-methylbenzoate.
What is the SMILES notation for [(2S,3S,4R,5Z)-2-bromo-5-methoxyimino-4-methyl-3-(4-methylbenzoyl)oxypentyl] 4-methylbenzoate?
The canonical SMILES for [(2S,3S,4R,5Z)-2-bromo-5-methoxyimino-4-methyl-3-(4-methylbenzoyl)oxypentyl] 4-methylbenzoate is CO/N=C\[C@@H](C)[C@H](OC(=O)c1ccc(C)cc1)[C@@H](Br)COC(=O)c1ccc(C)cc1.
What is the InChIKey of [(2S,3S,4R,5Z)-2-bromo-5-methoxyimino-4-methyl-3-(4-methylbenzoyl)oxypentyl] 4-methylbenzoate?
The InChIKey is KEZAWGNSNFBKQN-MQPWDFQNSA-N. The full InChI is InChI=1S/C23H26BrNO5/c1-15-5-9-18(10-6-15)22(26)29-14-20(24)21(17(3)13-25-28-4)30-23(27)19-11-7-16(2)8-12-19/h5-13,17,20-21H,14H2,1-4H3/b25-13-/t17-,20+,21+/m1/s1.
What are the key properties of [(2S,3S,4R,5Z)-2-bromo-5-methoxyimino-4-methyl-3-(4-methylbenzoyl)oxypentyl] 4-methylbenzoate?
[(2S,3S,4R,5Z)-2-bromo-5-methoxyimino-4-methyl-3-(4-methylbenzoyl)oxypentyl] 4-methylbenzoate has a molecular weight of 476.37 g/mol, XLogP of 4.72, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5Z)-2-bromo-5-methoxyimino-4-methyl-3-(4-methylbenzoyl)oxypentyl] 4-methylbenzoate is sourced from PubChem (CID 172985425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).