benzyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate

C18H17ClFNO2 — CID 170493596

IUPACbenzyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1ccc(F)c(Cl)c1)OCc1ccccc1
InChIInChI=1S/C18H17ClFNO2/c19-16-12-14(9-10-17(16)20)6-4-5-11-21-18(22)23-13-15-7-2-1-3-8-15/h1-4,6-10,12H,5,11,13H2,(H,21,22)
InChIKeyPVAKWGYBKQJJJA-UHFFFAOYSA-N
MW333.79 g/mol
LogP4.81
Rot. Bonds6

About benzyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate

benzyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate (PubChem CID 170493596) has the molecular formula C18H17ClFNO2 and a molecular weight of 333.79 g/mol. Its IUPAC name is benzyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
PubChem CID170493596
Molecular FormulaC18H17ClFNO2
Molecular Weight333.79 g/mol
Exact Mass333.09
IUPAC Namebenzyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1ccc(F)c(Cl)c1)OCc1ccccc1
InChIInChI=1S/C18H17ClFNO2/c19-16-12-14(9-10-17(16)20)6-4-5-11-21-18(22)23-13-15-7-2-1-3-8-15/h1-4,6-10,12H,5,11,13H2,(H,21,22)
InChIKeyPVAKWGYBKQJJJA-UHFFFAOYSA-N
XLogP4.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170493614
benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170493593
2-[2-fluoro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
CID 170494554
benzyl N-[4-(3-amino-5-chlorophenyl)but-3-enyl]carbamate
CID 170493712
benzyl N-[4-(2-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170493581
9H-fluoren-9-ylmethyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170491804
benzyl N-[4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170494545
2-[5-chloro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
CID 170494560
tert-butyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170490014
benzyl N-[4-(4-chloro-2,6-dimethylphenyl)but-3-enyl]carbamate
CID 170493848
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-enyl]carbamate
CID 170493456
benzyl N-[4-(4-amino-2,5-dichlorophenyl)but-3-enyl]carbamate
CID 170494092

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate (CID 170493596) is benzyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate is O=C(NCCC=Cc1ccc(F)c(Cl)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate?
The InChIKey is PVAKWGYBKQJJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO2/c19-16-12-14(9-10-17(16)20)6-4-5-11-21-18(22)23-13-15-7-2-1-3-8-15/h1-4,6-10,12H,5,11,13H2,(H,21,22).
What are the key properties of benzyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate?
benzyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate has a molecular weight of 333.79 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170493596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).