benzyl N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]carbamate

C19H17F2NO3 — CID 170494367

IUPACbenzyl N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]carbamate
SMILESO=Cc1cc(F)c(C=CCCNC(=O)OCc2ccccc2)cc1F
InChIInChI=1S/C19H17F2NO3/c20-17-11-16(12-23)18(21)10-15(17)8-4-5-9-22-19(24)25-13-14-6-2-1-3-7-14/h1-4,6-8,10-12H,5,9,13H2,(H,22,24)
InChIKeyKJZVWKUISSGHTP-UHFFFAOYSA-N
MW345.35 g/mol
LogP4.11
Rot. Bonds7

About benzyl N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]carbamate

benzyl N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]carbamate (PubChem CID 170494367) has the molecular formula C19H17F2NO3 and a molecular weight of 345.35 g/mol. Its IUPAC name is benzyl N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]carbamate
PubChem CID170494367
Molecular FormulaC19H17F2NO3
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Namebenzyl N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]carbamate
SMILESO=Cc1cc(F)c(C=CCCNC(=O)OCc2ccccc2)cc1F
InChIInChI=1S/C19H17F2NO3/c20-17-11-16(12-23)18(21)10-15(17)8-4-5-9-22-19(24)25-13-14-6-2-1-3-7-14/h1-4,6-8,10-12H,5,9,13H2,(H,22,24)
InChIKeyKJZVWKUISSGHTP-UHFFFAOYSA-N
XLogP4.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5-difluoro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494597
benzyl N-[4-(4-amino-2-fluoro-5-nitrophenyl)but-3-enyl]carbamate
CID 170494640
benzyl N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]carbamate
CID 170494455
2-[5-chloro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
CID 170494560
benzyl N-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]carbamate
CID 170494025
benzyl N-[4-(2-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170493581
benzyl N-[4-(4-amino-2,3-difluorophenyl)but-3-enyl]carbamate
CID 170494099
benzyl N-[4-(2,4-dihydroxyphenyl)but-3-enyl]carbamate
CID 170493606
benzyl N-[4-(2-fluoro-6-hydroxyphenyl)but-3-enyl]carbamate
CID 170493624
2-[2-fluoro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
CID 170494554
benzyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170493596
benzyl N-[4-[2-(aminomethyl)phenyl]but-3-enyl]carbamate
CID 170493744

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]carbamate (CID 170494367) is benzyl N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]carbamate is O=Cc1cc(F)c(C=CCCNC(=O)OCc2ccccc2)cc1F.
What is the InChIKey of benzyl N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]carbamate?
The InChIKey is KJZVWKUISSGHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO3/c20-17-11-16(12-23)18(21)10-15(17)8-4-5-9-22-19(24)25-13-14-6-2-1-3-7-14/h1-4,6-8,10-12H,5,9,13H2,(H,22,24).
What are the key properties of benzyl N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]carbamate?
benzyl N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]carbamate has a molecular weight of 345.35 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170494367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).