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

C26H22FNO3 — CID 170492113

IUPAC9H-fluoren-9-ylmethyl N-[4-(4-fluoro-2-formylphenyl)but-3-enyl]carbamate
SMILESO=Cc1cc(F)ccc1C=CCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H22FNO3/c27-20-13-12-18(19(15-20)16-29)7-5-6-14-28-26(30)31-17-25-23-10-3-1-8-21(23)22-9-2-4-11-24(22)25/h1-5,7-13,15-16,25H,6,14,17H2,(H,28,30)
InChIKeyAWNNRQRZIGNYMU-UHFFFAOYSA-N
MW415.46 g/mol
LogP5.58
Rot. Bonds7

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

9H-fluoren-9-ylmethyl N-[4-(4-fluoro-2-formylphenyl)but-3-enyl]carbamate (PubChem CID 170492113) has the molecular formula C26H22FNO3 and a molecular weight of 415.46 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(4-fluoro-2-formylphenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(4-fluoro-2-formylphenyl)but-3-enyl]carbamate
PubChem CID170492113
Molecular FormulaC26H22FNO3
Molecular Weight415.46 g/mol
Exact Mass415.16
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(4-fluoro-2-formylphenyl)but-3-enyl]carbamate
SMILESO=Cc1cc(F)ccc1C=CCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H22FNO3/c27-20-13-12-18(19(15-20)16-29)7-5-6-14-28-26(30)31-17-25-23-10-3-1-8-21(23)22-9-2-4-11-24(22)25/h1-5,7-13,15-16,25H,6,14,17H2,(H,28,30)
InChIKeyAWNNRQRZIGNYMU-UHFFFAOYSA-N
XLogP5.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.46
LogP ≤ 55.58
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'}

Analyze 9H-fluoren-9-ylmethyl N-[4-(4-fluoro-2-formylphenyl)but-3-enyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-enyl]carbamate
CID 170491796
9H-fluoren-9-ylmethyl N-[4-(5-fluoro-2-hydroxyphenyl)but-3-enyl]carbamate
CID 170491827
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-5-fluorobenzoic acid
CID 170492507
9H-fluoren-9-ylmethyl N-[4-(2-carbamoyl-5-fluorophenyl)but-3-enyl]carbamate
CID 170492707
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
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
9H-fluoren-9-ylmethyl N-[4-(3-formyl-2-pyridinyl)but-3-enyl]carbamate
CID 170492007

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(4-fluoro-2-formylphenyl)but-3-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(4-fluoro-2-formylphenyl)but-3-enyl]carbamate (CID 170492113) is 9H-fluoren-9-ylmethyl N-[4-(4-fluoro-2-formylphenyl)but-3-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(4-fluoro-2-formylphenyl)but-3-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(4-fluoro-2-formylphenyl)but-3-enyl]carbamate is O=Cc1cc(F)ccc1C=CCCNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(4-fluoro-2-formylphenyl)but-3-enyl]carbamate?
The InChIKey is AWNNRQRZIGNYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO3/c27-20-13-12-18(19(15-20)16-29)7-5-6-14-28-26(30)31-17-25-23-10-3-1-8-21(23)22-9-2-4-11-24(22)25/h1-5,7-13,15-16,25H,6,14,17H2,(H,28,30).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(4-fluoro-2-formylphenyl)but-3-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(4-fluoro-2-formylphenyl)but-3-enyl]carbamate has a molecular weight of 415.46 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(4-fluoro-2-formylphenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170492113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).