benzyl N-[4-bromo-2,2,3,3-tetrafluoro-1-(4-methoxyphenyl)pent-4-enyl]carbamate

C20H18BrF4NO3 — CID 177492413

IUPACbenzyl N-[4-bromo-2,2,3,3-tetrafluoro-1-(4-methoxyphenyl)pent-4-enyl]carbamate
SMILESC=C(Br)C(F)(F)C(F)(F)C(NC(=O)OCc1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C20H18BrF4NO3/c1-13(21)19(22,23)20(24,25)17(15-8-10-16(28-2)11-9-15)26-18(27)29-12-14-6-4-3-5-7-14/h3-11,17H,1,12H2,2H3,(H,26,27)
InChIKeyBBCDGUPOCQVCJC-UHFFFAOYSA-N
MW476.26 g/mol
LogP5.84
Rot. Bonds8

About benzyl N-[4-bromo-2,2,3,3-tetrafluoro-1-(4-methoxyphenyl)pent-4-enyl]carbamate

benzyl N-[4-bromo-2,2,3,3-tetrafluoro-1-(4-methoxyphenyl)pent-4-enyl]carbamate (PubChem CID 177492413) has the molecular formula C20H18BrF4NO3 and a molecular weight of 476.26 g/mol. Its IUPAC name is benzyl N-[4-bromo-2,2,3,3-tetrafluoro-1-(4-methoxyphenyl)pent-4-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-bromo-2,2,3,3-tetrafluoro-1-(4-methoxyphenyl)pent-4-enyl]carbamate
PubChem CID177492413
Molecular FormulaC20H18BrF4NO3
Molecular Weight476.26 g/mol
Exact Mass475.04
IUPAC Namebenzyl N-[4-bromo-2,2,3,3-tetrafluoro-1-(4-methoxyphenyl)pent-4-enyl]carbamate
SMILESC=C(Br)C(F)(F)C(F)(F)C(NC(=O)OCc1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C20H18BrF4NO3/c1-13(21)19(22,23)20(24,25)17(15-8-10-16(28-2)11-9-15)26-18(27)29-12-14-6-4-3-5-7-14/h3-11,17H,1,12H2,2H3,(H,26,27)
InChIKeyBBCDGUPOCQVCJC-UHFFFAOYSA-N
XLogP5.84
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.26
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[1-(4-methoxyphenyl)but-3-enyl]carbamate
CID 11392783
benzyl N-[(2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]carbamate
CID 126575938
benzyl N-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]carbamate
CID 102386370
(3S)-2,2-dimethyl-3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid
CID 124868117
benzyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate
CID 825900
(2S,3R)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoic acid;(2R,3S)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 159273376
methyl 2,2,3-triphenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 73441193
methyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 11077150
(4-methoxyphenyl)methyl N-[[4-oxo-4-(1-phenylethylamino)but-1-en-2-yl]amino]carbamate
CID 3668058
benzyl N-[(4R)-4-amino-5-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride
CID 131722023
methyl 2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetate
CID 90753894
benzyl N-[1-[bis(4-methoxyphenyl)methoxy]pentan-2-yl]carbamate
CID 44596383

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-bromo-2,2,3,3-tetrafluoro-1-(4-methoxyphenyl)pent-4-enyl]carbamate?
The IUPAC name of benzyl N-[4-bromo-2,2,3,3-tetrafluoro-1-(4-methoxyphenyl)pent-4-enyl]carbamate (CID 177492413) is benzyl N-[4-bromo-2,2,3,3-tetrafluoro-1-(4-methoxyphenyl)pent-4-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-bromo-2,2,3,3-tetrafluoro-1-(4-methoxyphenyl)pent-4-enyl]carbamate?
The canonical SMILES for benzyl N-[4-bromo-2,2,3,3-tetrafluoro-1-(4-methoxyphenyl)pent-4-enyl]carbamate is C=C(Br)C(F)(F)C(F)(F)C(NC(=O)OCc1ccccc1)c1ccc(OC)cc1.
What is the InChIKey of benzyl N-[4-bromo-2,2,3,3-tetrafluoro-1-(4-methoxyphenyl)pent-4-enyl]carbamate?
The InChIKey is BBCDGUPOCQVCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF4NO3/c1-13(21)19(22,23)20(24,25)17(15-8-10-16(28-2)11-9-15)26-18(27)29-12-14-6-4-3-5-7-14/h3-11,17H,1,12H2,2H3,(H,26,27).
What are the key properties of benzyl N-[4-bromo-2,2,3,3-tetrafluoro-1-(4-methoxyphenyl)pent-4-enyl]carbamate?
benzyl N-[4-bromo-2,2,3,3-tetrafluoro-1-(4-methoxyphenyl)pent-4-enyl]carbamate has a molecular weight of 476.26 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-bromo-2,2,3,3-tetrafluoro-1-(4-methoxyphenyl)pent-4-enyl]carbamate is sourced from PubChem (CID 177492413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).