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

C27H23NO5 — CID 170461339

IUPAC2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C27H23NO5/c1-32-19-13-14-20(26(29)30)18(16-19)8-6-7-15-28-27(31)33-17-25-23-11-4-2-9-21(23)22-10-3-5-12-24(22)25/h2-5,9-14,16,25H,7,15,17H2,1H3,(H,28,31)(H,29,30)
InChIKeyGZLWEYRMMOVNHU-UHFFFAOYSA-N
MW441.48 g/mol
LogP4.67
Rot. Bonds6

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

2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-methoxybenzoic acid (PubChem CID 170461339) has the molecular formula C27H23NO5 and a molecular weight of 441.48 g/mol. Its IUPAC name is 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-methoxybenzoic acid
PubChem CID170461339
Molecular FormulaC27H23NO5
Molecular Weight441.48 g/mol
Exact Mass441.16
IUPAC Name2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C27H23NO5/c1-32-19-13-14-20(26(29)30)18(16-19)8-6-7-15-28-27(31)33-17-25-23-11-4-2-9-21(23)22-10-3-5-12-24(22)25/h2-5,9-14,16,25H,7,15,17H2,1H3,(H,28,31)(H,29,30)
InChIKeyGZLWEYRMMOVNHU-UHFFFAOYSA-N
XLogP4.67
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 54.67
H-Bond Donors ≤ 52
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-(4-methoxy-2-nitrophenyl)but-3-ynyl]carbamate
CID 170461436
2-chloro-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170460996
5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]naphthalene-1-carboxylic acid
CID 170461696
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
4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3-hydroxybenzoic acid
CID 170461087
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
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-methylpyridine-2-carboxylic acid
CID 170461180
9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-3-methoxyphenyl)but-3-ynyl]carbamate
CID 170460597
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-methoxybenzoic acid?
The IUPAC name of 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-methoxybenzoic acid (CID 170461339) is 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-methoxybenzoic acid.
What is the SMILES notation for 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-methoxybenzoic acid?
The canonical SMILES for 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-methoxybenzoic acid?
The InChIKey is GZLWEYRMMOVNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO5/c1-32-19-13-14-20(26(29)30)18(16-19)8-6-7-15-28-27(31)33-17-25-23-11-4-2-9-21(23)22-10-3-5-12-24(22)25/h2-5,9-14,16,25H,7,15,17H2,1H3,(H,28,31)(H,29,30).
What are the key properties of 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-methoxybenzoic acid?
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-methoxybenzoic acid has a molecular weight of 441.48 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-methoxybenzoic acid is sourced from PubChem (CID 170461339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).