9H-fluoren-9-ylmethyl N-[4-(2-fluoro-6-hydroxyphenyl)but-3-enyl]carbamate

C25H22FNO3 — CID 170491832

IUPAC9H-fluoren-9-ylmethyl N-[4-(2-fluoro-6-hydroxyphenyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1c(O)cccc1F)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22FNO3/c26-23-13-7-14-24(28)21(23)12-5-6-15-27-25(29)30-16-22-19-10-3-1-8-17(19)18-9-2-4-11-20(18)22/h1-5,7-14,22,28H,6,15-16H2,(H,27,29)
InChIKeyNSNPFVZEZZWAOE-UHFFFAOYSA-N
MW403.45 g/mol
LogP5.47
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[4-(2-fluoro-6-hydroxyphenyl)but-3-enyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(2-fluoro-6-hydroxyphenyl)but-3-enyl]carbamate (PubChem CID 170491832) has the molecular formula C25H22FNO3 and a molecular weight of 403.45 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(2-fluoro-6-hydroxyphenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(2-fluoro-6-hydroxyphenyl)but-3-enyl]carbamate
PubChem CID170491832
Molecular FormulaC25H22FNO3
Molecular Weight403.45 g/mol
Exact Mass403.16
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(2-fluoro-6-hydroxyphenyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1c(O)cccc1F)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22FNO3/c26-23-13-7-14-24(28)21(23)12-5-6-15-27-25(29)30-16-22-19-10-3-1-8-17(19)18-9-2-4-11-20(18)22/h1-5,7-14,22,28H,6,15-16H2,(H,27,29)
InChIKeyNSNPFVZEZZWAOE-UHFFFAOYSA-N
XLogP5.47
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.45
LogP ≤ 55.47
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

9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-fluorophenyl)but-3-enyl]carbamate
CID 170491791
9H-fluoren-9-ylmethyl N-[4-(2-fluoro-6-methoxyphenyl)but-3-enyl]carbamate
CID 170492121
9H-fluoren-9-ylmethyl N-[4-(2-hydroxy-6-methylphenyl)but-3-enyl]carbamate
CID 170491849
9H-fluoren-9-ylmethyl N-[4-(3-fluoro-2-hydroxyphenyl)but-3-enyl]carbamate
CID 170491829
9H-fluoren-9-ylmethyl N-[4-(2-chloro-3-fluorophenyl)but-3-enyl]carbamate
CID 170491793
9H-fluoren-9-ylmethyl N-[4-(5-fluoro-2-hydroxyphenyl)but-3-enyl]carbamate
CID 170491827
9H-fluoren-9-ylmethyl N-[4-(4-fluorophenyl)but-3-enyl]carbamate
CID 170491648
9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-enyl]carbamate
CID 170491796
9H-fluoren-9-ylmethyl N-[3-(2,6-dihydroxyphenyl)prop-2-enyl]carbamate
CID 169469119
benzyl N-[4-(2-fluoro-6-hydroxyphenyl)but-3-enyl]carbamate
CID 170493624
9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-fluorophenyl)but-3-enyl]carbamate
CID 170491794
9H-fluoren-9-ylmethyl N-[3-(2-chloro-6-fluorophenyl)prop-2-enyl]carbamate
CID 169469095

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-fluoro-6-hydroxyphenyl)but-3-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-fluoro-6-hydroxyphenyl)but-3-enyl]carbamate (CID 170491832) is 9H-fluoren-9-ylmethyl N-[4-(2-fluoro-6-hydroxyphenyl)but-3-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(2-fluoro-6-hydroxyphenyl)but-3-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(2-fluoro-6-hydroxyphenyl)but-3-enyl]carbamate is O=C(NCCC=Cc1c(O)cccc1F)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(2-fluoro-6-hydroxyphenyl)but-3-enyl]carbamate?
The InChIKey is NSNPFVZEZZWAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO3/c26-23-13-7-14-24(28)21(23)12-5-6-15-27-25(29)30-16-22-19-10-3-1-8-17(19)18-9-2-4-11-20(18)22/h1-5,7-14,22,28H,6,15-16H2,(H,27,29).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(2-fluoro-6-hydroxyphenyl)but-3-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(2-fluoro-6-hydroxyphenyl)but-3-enyl]carbamate has a molecular weight of 403.45 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(2-fluoro-6-hydroxyphenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170491832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).