2-chloro-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]benzoic acid

C26H20ClNO4 — CID 170460996

IUPAC2-chloro-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]benzoic acid
SMILESO=C(NCCC#Cc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H20ClNO4/c27-24-15-17(12-13-22(24)25(29)30)7-5-6-14-28-26(31)32-16-23-20-10-3-1-8-18(20)19-9-2-4-11-21(19)23/h1-4,8-13,15,23H,6,14,16H2,(H,28,31)(H,29,30)
InChIKeyIPGNZVNEEZETHG-UHFFFAOYSA-N
MW445.90 g/mol
LogP5.32
Rot. Bonds5

About 2-chloro-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]benzoic acid

2-chloro-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]benzoic acid (PubChem CID 170460996) has the molecular formula C26H20ClNO4 and a molecular weight of 445.90 g/mol. Its IUPAC name is 2-chloro-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]benzoic acid
PubChem CID170460996
Molecular FormulaC26H20ClNO4
Molecular Weight445.90 g/mol
Exact Mass445.11
IUPAC Name2-chloro-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]benzoic acid
SMILESO=C(NCCC#Cc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H20ClNO4/c27-24-15-17(12-13-22(24)25(29)30)7-5-6-14-28-26(31)32-16-23-20-10-3-1-8-18(20)19-9-2-4-11-21(19)23/h1-4,8-13,15,23H,6,14,16H2,(H,28,31)(H,29,30)
InChIKeyIPGNZVNEEZETHG-UHFFFAOYSA-N
XLogP5.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.90
LogP ≤ 55.32
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

4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-(trifluoromethyl)benzoic acid
CID 170461667
9H-fluoren-9-ylmethyl N-[4-(4-acetyl-3-methylphenyl)but-3-ynyl]carbamate
CID 170461063
2-chloro-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylic acid
CID 170461150
9H-fluoren-9-ylmethyl N-[4-(3,5-dichlorophenyl)but-3-ynyl]carbamate
CID 170460302
5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-nitrobenzoic acid
CID 170461639
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
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-hydroxybenzoate
CID 170461338
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorobenzoate
CID 170461280
9H-fluoren-9-ylmethyl N-[4-(2-chloro-4-cyanophenyl)but-3-ynyl]carbamate
CID 170460746
9H-fluoren-9-ylmethyl N-[4-(4-amino-3-hydroxyphenyl)but-3-ynyl]carbamate
CID 170460494
9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-ynyl]carbamate
CID 170460450

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]benzoic acid?
The IUPAC name of 2-chloro-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]benzoic acid (CID 170460996) is 2-chloro-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]benzoic acid is O=C(NCCC#Cc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-chloro-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]benzoic acid?
The InChIKey is IPGNZVNEEZETHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClNO4/c27-24-15-17(12-13-22(24)25(29)30)7-5-6-14-28-26(31)32-16-23-20-10-3-1-8-18(20)19-9-2-4-11-21(19)23/h1-4,8-13,15,23H,6,14,16H2,(H,28,31)(H,29,30).
What are the key properties of 2-chloro-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]benzoic acid?
2-chloro-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]benzoic acid has a molecular weight of 445.90 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]benzoic acid is sourced from PubChem (CID 170460996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).