benzyl N-[4-(2-fluoro-6-hydroxyphenyl)but-3-enyl]carbamate

C18H18FNO3 — CID 170493624

IUPACbenzyl N-[4-(2-fluoro-6-hydroxyphenyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1c(O)cccc1F)OCc1ccccc1
InChIInChI=1S/C18H18FNO3/c19-16-10-6-11-17(21)15(16)9-4-5-12-20-18(22)23-13-14-7-2-1-3-8-14/h1-4,6-11,21H,5,12-13H2,(H,20,22)
InChIKeyIGLQBXHOGNYCRJ-UHFFFAOYSA-N
MW315.34 g/mol
LogP3.86
Rot. Bonds6

About benzyl N-[4-(2-fluoro-6-hydroxyphenyl)but-3-enyl]carbamate

benzyl N-[4-(2-fluoro-6-hydroxyphenyl)but-3-enyl]carbamate (PubChem CID 170493624) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is benzyl N-[4-(2-fluoro-6-hydroxyphenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(2-fluoro-6-hydroxyphenyl)but-3-enyl]carbamate
PubChem CID170493624
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Namebenzyl N-[4-(2-fluoro-6-hydroxyphenyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1c(O)cccc1F)OCc1ccccc1
InChIInChI=1S/C18H18FNO3/c19-16-10-6-11-17(21)15(16)9-4-5-12-20-18(22)23-13-14-7-2-1-3-8-14/h1-4,6-11,21H,5,12-13H2,(H,20,22)
InChIKeyIGLQBXHOGNYCRJ-UHFFFAOYSA-N
XLogP3.86
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dihydroxy-4-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494550
9H-fluoren-9-ylmethyl N-[4-(2-fluoro-6-hydroxyphenyl)but-3-enyl]carbamate
CID 170491832
benzyl N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]carbamate
CID 170494367
4,5-difluoro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494597
benzyl N-[4-(2,4-dihydroxyphenyl)but-3-enyl]carbamate
CID 170493606
benzyl N-[3-(2-fluoro-6-methylphenyl)prop-2-enyl]carbamate
CID 169471121
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-(4-chloro-2,6-dimethylphenyl)but-3-enyl]carbamate
CID 170493848
benzyl N-[4-(4-bromo-2,6-dimethylphenyl)but-3-enyl]carbamate
CID 170495136
benzyl N-[4-(3-carbamoylphenyl)but-3-enyl]carbamate
CID 170494143
benzyl N-[4-(4-amino-2,3-difluorophenyl)but-3-enyl]carbamate
CID 170494099

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(2-fluoro-6-hydroxyphenyl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-(2-fluoro-6-hydroxyphenyl)but-3-enyl]carbamate (CID 170493624) is benzyl N-[4-(2-fluoro-6-hydroxyphenyl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-(2-fluoro-6-hydroxyphenyl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-(2-fluoro-6-hydroxyphenyl)but-3-enyl]carbamate is O=C(NCCC=Cc1c(O)cccc1F)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(2-fluoro-6-hydroxyphenyl)but-3-enyl]carbamate?
The InChIKey is IGLQBXHOGNYCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3/c19-16-10-6-11-17(21)15(16)9-4-5-12-20-18(22)23-13-14-7-2-1-3-8-14/h1-4,6-11,21H,5,12-13H2,(H,20,22).
What are the key properties of benzyl N-[4-(2-fluoro-6-hydroxyphenyl)but-3-enyl]carbamate?
benzyl N-[4-(2-fluoro-6-hydroxyphenyl)but-3-enyl]carbamate has a molecular weight of 315.34 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(2-fluoro-6-hydroxyphenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170493624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).