4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3-hydroxybenzoic acid

C26H21NO5 — CID 170461087

IUPAC4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3-hydroxybenzoic acid
SMILESO=C(NCCC#Cc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H21NO5/c28-24-15-18(25(29)30)13-12-17(24)7-5-6-14-27-26(31)32-16-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-4,8-13,15,23,28H,6,14,16H2,(H,27,31)(H,29,30)
InChIKeySNXGXMUDKJPGDT-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.37
Rot. Bonds5

About 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3-hydroxybenzoic acid

4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3-hydroxybenzoic acid (PubChem CID 170461087) has the molecular formula C26H21NO5 and a molecular weight of 427.46 g/mol. Its IUPAC name is 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3-hydroxybenzoic acid
PubChem CID170461087
Molecular FormulaC26H21NO5
Molecular Weight427.46 g/mol
Exact Mass427.14
IUPAC Name4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3-hydroxybenzoic acid
SMILESO=C(NCCC#Cc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H21NO5/c28-24-15-18(25(29)30)13-12-17(24)7-5-6-14-27-26(31)32-16-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-4,8-13,15,23,28H,6,14,16H2,(H,27,31)(H,29,30)
InChIKeySNXGXMUDKJPGDT-UHFFFAOYSA-N
XLogP4.37
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-ynyl]carbamate
CID 170461578
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-(trifluoromethyl)benzoic acid
CID 170461671
9H-fluoren-9-ylmethyl N-[4-(2-aminophenyl)but-3-ynyl]carbamate
CID 170460214
2-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-hydroxyphenyl]acetic acid
CID 170461329
9H-fluoren-9-ylmethyl N-[4-(3-amino-2-hydroxyphenyl)but-3-ynyl]carbamate
CID 170460521
9H-fluoren-9-ylmethyl N-[4-(4-bromo-2-chlorophenyl)but-3-ynyl]carbamate
CID 170461801
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-methoxybenzoic acid
CID 170461339
9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-methylphenyl)but-3-ynyl]carbamate
CID 170460356
9H-fluoren-9-ylmethyl N-[4-[2-(aminomethyl)phenyl]but-3-ynyl]carbamate
CID 170460453
9H-fluoren-9-ylmethyl N-[4-(2-chloro-4-cyanophenyl)but-3-ynyl]carbamate
CID 170460746
5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]naphthalene-1-carboxylic acid
CID 170461696
9H-fluoren-9-ylmethyl N-[4-(3-chloro-2,4-difluorophenyl)but-3-ynyl]carbamate
CID 170460546

Frequently Asked Questions

What is the IUPAC name of 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3-hydroxybenzoic acid?
The IUPAC name of 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3-hydroxybenzoic acid (CID 170461087) is 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3-hydroxybenzoic acid.
What is the SMILES notation for 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3-hydroxybenzoic acid?
The canonical SMILES for 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3-hydroxybenzoic acid is O=C(NCCC#Cc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3-hydroxybenzoic acid?
The InChIKey is SNXGXMUDKJPGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO5/c28-24-15-18(25(29)30)13-12-17(24)7-5-6-14-27-26(31)32-16-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-4,8-13,15,23,28H,6,14,16H2,(H,27,31)(H,29,30).
What are the key properties of 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3-hydroxybenzoic acid?
4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3-hydroxybenzoic acid has a molecular weight of 427.46 g/mol, XLogP of 4.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3-hydroxybenzoic acid is sourced from PubChem (CID 170461087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).