9H-fluoren-9-ylmethyl N-[4-(5-fluoro-2-hydroxyphenyl)but-3-enyl]carbamate

C25H22FNO3 — CID 170491827

IUPAC9H-fluoren-9-ylmethyl N-[4-(5-fluoro-2-hydroxyphenyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1cc(F)ccc1O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22FNO3/c26-18-12-13-24(28)17(15-18)7-5-6-14-27-25(29)30-16-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-5,7-13,15,23,28H,6,14,16H2,(H,27,29)
InChIKeyKNKAESPHBXZJJW-UHFFFAOYSA-N
MW403.45 g/mol
LogP5.47
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[4-(5-fluoro-2-hydroxyphenyl)but-3-enyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(5-fluoro-2-hydroxyphenyl)but-3-enyl]carbamate (PubChem CID 170491827) has the molecular formula C25H22FNO3 and a molecular weight of 403.45 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(5-fluoro-2-hydroxyphenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(5-fluoro-2-hydroxyphenyl)but-3-enyl]carbamate
PubChem CID170491827
Molecular FormulaC25H22FNO3
Molecular Weight403.45 g/mol
Exact Mass403.16
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(5-fluoro-2-hydroxyphenyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1cc(F)ccc1O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22FNO3/c26-18-12-13-24(28)17(15-18)7-5-6-14-27-25(29)30-16-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-5,7-13,15,23,28H,6,14,16H2,(H,27,29)
InChIKeyKNKAESPHBXZJJW-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-(2,5-difluorophenyl)but-3-enyl]carbamate
CID 170491796
9H-fluoren-9-ylmethyl N-[4-(2-carbamoyl-5-fluorophenyl)but-3-enyl]carbamate
CID 170492707
9H-fluoren-9-ylmethyl N-[4-(4-fluoro-2-formylphenyl)but-3-enyl]carbamate
CID 170492113
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-5-fluorobenzoic acid
CID 170492507
9H-fluoren-9-ylmethyl N-[4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enyl]carbamate
CID 170492640
9H-fluoren-9-ylmethyl N-[4-(4-fluorophenyl)but-3-enyl]carbamate
CID 170491648
9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-fluorophenyl)but-3-enyl]carbamate
CID 170491794
9H-fluoren-9-ylmethyl N-[4-(3-fluoro-2-hydroxyphenyl)but-3-enyl]carbamate
CID 170491829
9H-fluoren-9-ylmethyl N-[4-(2-fluoro-6-hydroxyphenyl)but-3-enyl]carbamate
CID 170491832
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-fluorobenzoic acid
CID 170492492
9H-fluoren-9-ylmethyl N-[4-(3,5-difluoro-2-nitrophenyl)but-3-enyl]carbamate
CID 170492915
9H-fluoren-9-ylmethyl N-[4-(2-phenylphenyl)but-3-enyl]carbamate
CID 170493027

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(5-fluoro-2-hydroxyphenyl)but-3-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(5-fluoro-2-hydroxyphenyl)but-3-enyl]carbamate (CID 170491827) is 9H-fluoren-9-ylmethyl N-[4-(5-fluoro-2-hydroxyphenyl)but-3-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(5-fluoro-2-hydroxyphenyl)but-3-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(5-fluoro-2-hydroxyphenyl)but-3-enyl]carbamate is O=C(NCCC=Cc1cc(F)ccc1O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(5-fluoro-2-hydroxyphenyl)but-3-enyl]carbamate?
The InChIKey is KNKAESPHBXZJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO3/c26-18-12-13-24(28)17(15-18)7-5-6-14-27-25(29)30-16-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-5,7-13,15,23,28H,6,14,16H2,(H,27,29).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(5-fluoro-2-hydroxyphenyl)but-3-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(5-fluoro-2-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-(5-fluoro-2-hydroxyphenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170491827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).