2-[5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorophenyl]acetic acid

C27H22FNO4 — CID 170461264

IUPAC2-[5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorophenyl]acetic acid
SMILESO=C(O)Cc1cc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)ccc1F
InChIInChI=1S/C27H22FNO4/c28-25-13-12-18(15-19(25)16-26(30)31)7-5-6-14-29-27(32)33-17-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-4,8-13,15,24H,6,14,16-17H2,(H,29,32)(H,30,31)
InChIKeyKCXWLBHGWAUHID-UHFFFAOYSA-N
MW443.47 g/mol
LogP4.73
Rot. Bonds6

About 2-[5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorophenyl]acetic acid

2-[5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorophenyl]acetic acid (PubChem CID 170461264) has the molecular formula C27H22FNO4 and a molecular weight of 443.47 g/mol. Its IUPAC name is 2-[5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorophenyl]acetic acid
PubChem CID170461264
Molecular FormulaC27H22FNO4
Molecular Weight443.47 g/mol
Exact Mass443.15
IUPAC Name2-[5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorophenyl]acetic acid
SMILESO=C(O)Cc1cc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)ccc1F
InChIInChI=1S/C27H22FNO4/c28-25-13-12-18(15-19(25)16-26(30)31)7-5-6-14-29-27(32)33-17-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-4,8-13,15,24H,6,14,16-17H2,(H,29,32)(H,30,31)
InChIKeyKCXWLBHGWAUHID-UHFFFAOYSA-N
XLogP4.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
9H-fluoren-9-ylmethyl N-[4-(4-fluoro-3-nitrophenyl)but-3-ynyl]carbamate
CID 170461174
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorobenzoate
CID 170461280
9H-fluoren-9-ylmethyl N-[4-[4-hydroxy-3-(hydroxymethyl)phenyl]but-3-ynyl]carbamate
CID 170460584
9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-ynyl]carbamate
CID 170460450
9H-fluoren-9-ylmethyl N-[4-(3-cyano-5-fluorophenyl)but-3-ynyl]carbamate
CID 170460758
9H-fluoren-9-ylmethyl N-[4-(3-phenylphenyl)but-3-ynyl]carbamate
CID 170461526
9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-methylphenyl)but-3-ynyl]carbamate
CID 170460356
9H-fluoren-9-ylmethyl N-[4-(3,5-dichlorophenyl)but-3-ynyl]carbamate
CID 170460302
2-chloro-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170460996
9H-fluoren-9-ylmethyl N-[4-(4-amino-3-hydroxyphenyl)but-3-ynyl]carbamate
CID 170460494

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorophenyl]acetic acid (CID 170461264) is 2-[5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorophenyl]acetic acid is O=C(O)Cc1cc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)ccc1F.
What is the InChIKey of 2-[5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorophenyl]acetic acid?
The InChIKey is KCXWLBHGWAUHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FNO4/c28-25-13-12-18(15-19(25)16-26(30)31)7-5-6-14-29-27(32)33-17-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-4,8-13,15,24H,6,14,16-17H2,(H,29,32)(H,30,31).
What are the key properties of 2-[5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorophenyl]acetic acid?
2-[5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorophenyl]acetic acid has a molecular weight of 443.47 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorophenyl]acetic acid is sourced from PubChem (CID 170461264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).