[(2S,3S,4R,5Z)-2-bromo-4-fluoro-5-methoxyimino-3-(naphthalene-2-carbonyloxy)pentyl] naphthalene-2-carboxylate

C28H23BrFNO5 — CID 118688642

IUPAC[(2S,3S,4R,5Z)-2-bromo-4-fluoro-5-methoxyimino-3-(naphthalene-2-carbonyloxy)pentyl] naphthalene-2-carboxylate
SMILESCO/N=C\[C@@H](F)[C@H](OC(=O)c1ccc2ccccc2c1)[C@@H](Br)COC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C28H23BrFNO5/c1-34-31-16-25(30)26(36-28(33)23-13-11-19-7-3-5-9-21(19)15-23)24(29)17-35-27(32)22-12-10-18-6-2-4-8-20(18)14-22/h2-16,24-26H,17H2,1H3/b31-16-/t24-,25+,26+/m0/s1
InChIKeyMVBLTTQFGZLUAJ-IGFOCVMBSA-N
MW552.40 g/mol
LogP6.11
Rot. Bonds9

About [(2S,3S,4R,5Z)-2-bromo-4-fluoro-5-methoxyimino-3-(naphthalene-2-carbonyloxy)pentyl] naphthalene-2-carboxylate

[(2S,3S,4R,5Z)-2-bromo-4-fluoro-5-methoxyimino-3-(naphthalene-2-carbonyloxy)pentyl] naphthalene-2-carboxylate (PubChem CID 118688642) has the molecular formula C28H23BrFNO5 and a molecular weight of 552.40 g/mol. Its IUPAC name is [(2S,3S,4R,5Z)-2-bromo-4-fluoro-5-methoxyimino-3-(naphthalene-2-carbonyloxy)pentyl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[(2S,3S,4R,5Z)-2-bromo-4-fluoro-5-methoxyimino-3-(naphthalene-2-carbonyloxy)pentyl] naphthalene-2-carboxylate
PubChem CID118688642
Molecular FormulaC28H23BrFNO5
Molecular Weight552.40 g/mol
Exact Mass551.07
IUPAC Name[(2S,3S,4R,5Z)-2-bromo-4-fluoro-5-methoxyimino-3-(naphthalene-2-carbonyloxy)pentyl] naphthalene-2-carboxylate
SMILESCO/N=C\[C@@H](F)[C@H](OC(=O)c1ccc2ccccc2c1)[C@@H](Br)COC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C28H23BrFNO5/c1-34-31-16-25(30)26(36-28(33)23-13-11-19-7-3-5-9-21(19)15-23)24(29)17-35-27(32)22-12-10-18-6-2-4-8-20(18)14-22/h2-16,24-26H,17H2,1H3/b31-16-/t24-,25+,26+/m0/s1
InChIKeyMVBLTTQFGZLUAJ-IGFOCVMBSA-N
XLogP6.11
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.40
LogP ≤ 56.11
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'}

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Related Compounds

[(5E)-2-bromo-4-fluoro-3-(4-methoxybenzoyl)oxy-5-methoxyiminopentyl] 4-methoxybenzoate
CID 142770150
[(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
[(2S,3S,4R)-5-hydroxy-3,4-bis(naphthalene-2-carbonyloxy)oxolan-2-yl]methyl naphthalene-2-carboxylate;[(2S,3S,4S,5E)-2-hydroxy-5-methoxyimino-3,4-bis(naphthalene-2-carbonyloxy)pentyl] naphthalene-2-carboxylate
CID 172964665
[2-bromo-3-(4-chlorobenzoyl)oxy-4-fluoro-5-oxopentyl] 4-chlorobenzoate
CID 118108899
2-methylbutyl naphthalene-2-carboxylate
CID 21339899
2-propylpentyl naphthalene-2-carboxylate
CID 146351385
[(2R,3R)-2-bromo-3-(5,6-dihydronaphthalene-2-carbonyloxy)-5-oxopentyl] naphthalene-2-carboxylate
CID 144905677
1,1,1-trifluoropropan-2-yl naphthalene-2-carboxylate
CID 118258856
(2-hydroxy-3-phenoxypropyl) naphthalene-2-carboxylate
CID 23569597
[(2S,3S,4S,5E)-2-hydroxy-5-methoxyimino-3,4-bis[(4-methylbenzoyl)oxy]pentyl] 4-methylbenzoate
CID 118337744
ethane;methyl naphthalene-2-carboxylate
CID 143895262

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5Z)-2-bromo-4-fluoro-5-methoxyimino-3-(naphthalene-2-carbonyloxy)pentyl] naphthalene-2-carboxylate?
The IUPAC name of [(2S,3S,4R,5Z)-2-bromo-4-fluoro-5-methoxyimino-3-(naphthalene-2-carbonyloxy)pentyl] naphthalene-2-carboxylate (CID 118688642) is [(2S,3S,4R,5Z)-2-bromo-4-fluoro-5-methoxyimino-3-(naphthalene-2-carbonyloxy)pentyl] naphthalene-2-carboxylate.
What is the SMILES notation for [(2S,3S,4R,5Z)-2-bromo-4-fluoro-5-methoxyimino-3-(naphthalene-2-carbonyloxy)pentyl] naphthalene-2-carboxylate?
The canonical SMILES for [(2S,3S,4R,5Z)-2-bromo-4-fluoro-5-methoxyimino-3-(naphthalene-2-carbonyloxy)pentyl] naphthalene-2-carboxylate is CO/N=C\[C@@H](F)[C@H](OC(=O)c1ccc2ccccc2c1)[C@@H](Br)COC(=O)c1ccc2ccccc2c1.
What is the InChIKey of [(2S,3S,4R,5Z)-2-bromo-4-fluoro-5-methoxyimino-3-(naphthalene-2-carbonyloxy)pentyl] naphthalene-2-carboxylate?
The InChIKey is MVBLTTQFGZLUAJ-IGFOCVMBSA-N. The full InChI is InChI=1S/C28H23BrFNO5/c1-34-31-16-25(30)26(36-28(33)23-13-11-19-7-3-5-9-21(19)15-23)24(29)17-35-27(32)22-12-10-18-6-2-4-8-20(18)14-22/h2-16,24-26H,17H2,1H3/b31-16-/t24-,25+,26+/m0/s1.
What are the key properties of [(2S,3S,4R,5Z)-2-bromo-4-fluoro-5-methoxyimino-3-(naphthalene-2-carbonyloxy)pentyl] naphthalene-2-carboxylate?
[(2S,3S,4R,5Z)-2-bromo-4-fluoro-5-methoxyimino-3-(naphthalene-2-carbonyloxy)pentyl] naphthalene-2-carboxylate has a molecular weight of 552.40 g/mol, XLogP of 6.11, 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-4-fluoro-5-methoxyimino-3-(naphthalene-2-carbonyloxy)pentyl] naphthalene-2-carboxylate is sourced from PubChem (CID 118688642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).