methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorobenzoate

C27H22FNO4 — CID 170461280

IUPACmethyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1F
InChIInChI=1S/C27H22FNO4/c1-32-26(30)23-14-13-18(16-25(23)28)8-6-7-15-29-27(31)33-17-24-21-11-4-2-9-19(21)20-10-3-5-12-22(20)24/h2-5,9-14,16,24H,7,15,17H2,1H3,(H,29,31)
InChIKeyGZOXJXUROLTAOE-UHFFFAOYSA-N
MW443.47 g/mol
LogP4.89
Rot. Bonds5

About methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorobenzoate

methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorobenzoate (PubChem CID 170461280) has the molecular formula C27H22FNO4 and a molecular weight of 443.47 g/mol. Its IUPAC name is methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorobenzoate
PubChem CID170461280
Molecular FormulaC27H22FNO4
Molecular Weight443.47 g/mol
Exact Mass443.15
IUPAC Namemethyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1F
InChIInChI=1S/C27H22FNO4/c1-32-26(30)23-14-13-18(16-25(23)28)8-6-7-15-29-27(31)33-17-24-21-11-4-2-9-19(21)20-10-3-5-12-22(20)24/h2-5,9-14,16,24H,7,15,17H2,1H3,(H,29,31)
InChIKeyGZOXJXUROLTAOE-UHFFFAOYSA-N
XLogP4.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorobenzoate 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

methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-hydroxybenzoate
CID 170461338
9H-fluoren-9-ylmethyl N-[4-[4-(chloromethyl)-3-fluorophenyl]but-3-ynyl]carbamate
CID 170460576
9H-fluoren-9-ylmethyl N-[4-[4-(cyanomethyl)-3-fluorophenyl]but-3-ynyl]carbamate
CID 170461140
2-[5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorophenyl]acetic acid
CID 170461264
9H-fluoren-9-ylmethyl N-[4-(4-acetyl-3-methylphenyl)but-3-ynyl]carbamate
CID 170461063
9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-3-methoxyphenyl)but-3-ynyl]carbamate
CID 170460597
9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-methylphenyl)but-3-ynyl]carbamate
CID 170460356
2-chloro-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170460996
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-2-carboxylate
CID 170461193
4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-(trifluoromethyl)benzoic acid
CID 170461667
methyl 2-chloro-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylate
CID 170461389
9H-fluoren-9-ylmethyl N-[4-(3-fluoro-5-methylphenyl)but-3-ynyl]carbamate
CID 170460268

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorobenzoate (CID 170461280) is methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorobenzoate is COC(=O)c1ccc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1F.
What is the InChIKey of methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorobenzoate?
The InChIKey is GZOXJXUROLTAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FNO4/c1-32-26(30)23-14-13-18(16-25(23)28)8-6-7-15-29-27(31)33-17-24-21-11-4-2-9-19(21)20-10-3-5-12-22(20)24/h2-5,9-14,16,24H,7,15,17H2,1H3,(H,29,31).
What are the key properties of methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorobenzoate?
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorobenzoate has a molecular weight of 443.47 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorobenzoate is sourced from PubChem (CID 170461280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).