benzyl N-[4-bromo-5-fluoro-2-[(Z)-4-hydroxybut-2-enoxy]phenyl]carbamate

C18H17BrFNO4 — CID 56648488

IUPACbenzyl N-[4-bromo-5-fluoro-2-[(Z)-4-hydroxybut-2-enoxy]phenyl]carbamate
SMILESO=C(Nc1cc(F)c(Br)cc1OC/C=C\CO)OCc1ccccc1
InChIInChI=1S/C18H17BrFNO4/c19-14-10-17(24-9-5-4-8-22)16(11-15(14)20)21-18(23)25-12-13-6-2-1-3-7-13/h1-7,10-11,22H,8-9,12H2,(H,21,23)/b5-4-
InChIKeyULUCOEZVWLELHR-PLNGDYQASA-N
MW410.24 g/mol
LogP4.26
Rot. Bonds7

About benzyl N-[4-bromo-5-fluoro-2-[(Z)-4-hydroxybut-2-enoxy]phenyl]carbamate

benzyl N-[4-bromo-5-fluoro-2-[(Z)-4-hydroxybut-2-enoxy]phenyl]carbamate (PubChem CID 56648488) has the molecular formula C18H17BrFNO4 and a molecular weight of 410.24 g/mol. Its IUPAC name is benzyl N-[4-bromo-5-fluoro-2-[(Z)-4-hydroxybut-2-enoxy]phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-bromo-5-fluoro-2-[(Z)-4-hydroxybut-2-enoxy]phenyl]carbamate
PubChem CID56648488
Molecular FormulaC18H17BrFNO4
Molecular Weight410.24 g/mol
Exact Mass409.03
IUPAC Namebenzyl N-[4-bromo-5-fluoro-2-[(Z)-4-hydroxybut-2-enoxy]phenyl]carbamate
SMILESO=C(Nc1cc(F)c(Br)cc1OC/C=C\CO)OCc1ccccc1
InChIInChI=1S/C18H17BrFNO4/c19-14-10-17(24-9-5-4-8-22)16(11-15(14)20)21-18(23)25-12-13-6-2-1-3-7-13/h1-7,10-11,22H,8-9,12H2,(H,21,23)/b5-4-
InChIKeyULUCOEZVWLELHR-PLNGDYQASA-N
XLogP4.26
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.24
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[5-bromo-4-fluoro-2-[(Z)-4-hydroxybut-2-enoxy]phenyl]carbamate
CID 89482923
benzyl N-(5-bromo-2-fluorophenyl)carbamate
CID 58686891
benzyl N-(2-bromophenyl)carbamate
CID 4935706
benzyl N-[2,6-difluoro-4-[(E)-3-hydroxyprop-1-enyl]phenyl]carbamate
CID 69422302
benzyl 4-bromo-5-fluoro-2-phenylmethoxybenzoate
CID 122458122
benzyl N-(2-bromo-5-methylphenyl)carbamate
CID 130581055
[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic acid
CID 44717603
4-fluoro-3-(phenylmethoxycarbonylamino)benzoic acid
CID 60827338
benzyl N-(5-bromo-2-fluorophenyl)carbamate;5-bromo-2-fluorobenzoic acid
CID 158287877
CID 89044930
CID 89044930
benzyl N-(5-fluoro-2-hydroxyphenyl)carbamate
CID 139616374
benzyl N-(5-fluoro-2-formylphenyl)carbamate
CID 123244128

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-bromo-5-fluoro-2-[(Z)-4-hydroxybut-2-enoxy]phenyl]carbamate?
The IUPAC name of benzyl N-[4-bromo-5-fluoro-2-[(Z)-4-hydroxybut-2-enoxy]phenyl]carbamate (CID 56648488) is benzyl N-[4-bromo-5-fluoro-2-[(Z)-4-hydroxybut-2-enoxy]phenyl]carbamate.
What is the SMILES notation for benzyl N-[4-bromo-5-fluoro-2-[(Z)-4-hydroxybut-2-enoxy]phenyl]carbamate?
The canonical SMILES for benzyl N-[4-bromo-5-fluoro-2-[(Z)-4-hydroxybut-2-enoxy]phenyl]carbamate is O=C(Nc1cc(F)c(Br)cc1OC/C=C\CO)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-bromo-5-fluoro-2-[(Z)-4-hydroxybut-2-enoxy]phenyl]carbamate?
The InChIKey is ULUCOEZVWLELHR-PLNGDYQASA-N. The full InChI is InChI=1S/C18H17BrFNO4/c19-14-10-17(24-9-5-4-8-22)16(11-15(14)20)21-18(23)25-12-13-6-2-1-3-7-13/h1-7,10-11,22H,8-9,12H2,(H,21,23)/b5-4-.
What are the key properties of benzyl N-[4-bromo-5-fluoro-2-[(Z)-4-hydroxybut-2-enoxy]phenyl]carbamate?
benzyl N-[4-bromo-5-fluoro-2-[(Z)-4-hydroxybut-2-enoxy]phenyl]carbamate has a molecular weight of 410.24 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-bromo-5-fluoro-2-[(Z)-4-hydroxybut-2-enoxy]phenyl]carbamate is sourced from PubChem (CID 56648488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).