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

C26H20N2O6 — CID 170461639

IUPAC5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-nitrobenzoic acid
SMILESO=C(NCCC#Cc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H20N2O6/c29-25(30)22-15-17(12-13-24(22)28(32)33)7-5-6-14-27-26(31)34-16-23-20-10-3-1-8-18(20)19-9-2-4-11-21(19)23/h1-4,8-13,15,23H,6,14,16H2,(H,27,31)(H,29,30)
InChIKeyMKEQAYAZVFDJLG-UHFFFAOYSA-N
MW456.45 g/mol
LogP4.57
Rot. Bonds6

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

5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-nitrobenzoic acid (PubChem CID 170461639) has the molecular formula C26H20N2O6 and a molecular weight of 456.45 g/mol. Its IUPAC name is 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-nitrobenzoic acid
PubChem CID170461639
Molecular FormulaC26H20N2O6
Molecular Weight456.45 g/mol
Exact Mass456.13
IUPAC Name5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-nitrobenzoic acid
SMILESO=C(NCCC#Cc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H20N2O6/c29-25(30)22-15-17(12-13-24(22)28(32)33)7-5-6-14-27-26(31)34-16-23-20-10-3-1-8-18(20)19-9-2-4-11-21(19)23/h1-4,8-13,15,23H,6,14,16H2,(H,27,31)(H,29,30)
InChIKeyMKEQAYAZVFDJLG-UHFFFAOYSA-N
XLogP4.57
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(4-fluoro-3-nitrophenyl)but-3-ynyl]carbamate
CID 170461174
9H-fluoren-9-ylmethyl N-[4-[4-(methylamino)-3-nitrophenyl]but-3-ynyl]carbamate
CID 170461364
2-chloro-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170460996
4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-(trifluoromethyl)benzoic acid
CID 170461667
9H-fluoren-9-ylmethyl N-[4-(4,5-dichloro-2-nitrophenyl)but-3-ynyl]carbamate
CID 170461414
9H-fluoren-9-ylmethyl N-[4-(4-amino-3-fluoro-5-nitrophenyl)but-3-ynyl]carbamate
CID 170461351
9H-fluoren-9-ylmethyl N-[4-(4-methyl-2-nitrophenyl)but-3-ynyl]carbamate
CID 170461204
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-hydroxy-4-methylphenyl)but-3-ynyl]carbamate
CID 170460356
9H-fluoren-9-ylmethyl N-[4-(3-phenylphenyl)but-3-ynyl]carbamate
CID 170461526
9H-fluoren-9-ylmethyl N-[4-(4-methoxy-2-nitrophenyl)but-3-ynyl]carbamate
CID 170461436

Frequently Asked Questions

What is the IUPAC name of 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-nitrobenzoic acid?
The IUPAC name of 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-nitrobenzoic acid (CID 170461639) is 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-nitrobenzoic acid.
What is the SMILES notation for 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-nitrobenzoic acid?
The canonical SMILES for 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-nitrobenzoic acid is O=C(NCCC#Cc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-nitrobenzoic acid?
The InChIKey is MKEQAYAZVFDJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O6/c29-25(30)22-15-17(12-13-24(22)28(32)33)7-5-6-14-27-26(31)34-16-23-20-10-3-1-8-18(20)19-9-2-4-11-21(19)23/h1-4,8-13,15,23H,6,14,16H2,(H,27,31)(H,29,30).
What are the key properties of 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-nitrobenzoic acid?
5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-nitrobenzoic acid has a molecular weight of 456.45 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-nitrobenzoic acid is sourced from PubChem (CID 170461639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).