2-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-hydroxyphenyl]acetic acid

C27H23NO5 — CID 170461329

IUPAC2-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-hydroxyphenyl]acetic acid
SMILESO=C(O)Cc1ccc(O)c(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C27H23NO5/c29-25-13-12-18(16-26(30)31)15-19(25)7-5-6-14-28-27(32)33-17-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-4,8-13,15,24,29H,6,14,16-17H2,(H,28,32)(H,30,31)
InChIKeyIZTXTGFMYOXBHE-UHFFFAOYSA-N
MW441.48 g/mol
LogP4.30
Rot. Bonds6

About 2-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-hydroxyphenyl]acetic acid

2-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-hydroxyphenyl]acetic acid (PubChem CID 170461329) has the molecular formula C27H23NO5 and a molecular weight of 441.48 g/mol. Its IUPAC name is 2-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-hydroxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-hydroxyphenyl]acetic acid
PubChem CID170461329
Molecular FormulaC27H23NO5
Molecular Weight441.48 g/mol
Exact Mass441.16
IUPAC Name2-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-hydroxyphenyl]acetic acid
SMILESO=C(O)Cc1ccc(O)c(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C27H23NO5/c29-25-13-12-18(16-26(30)31)15-19(25)7-5-6-14-28-27(32)33-17-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-4,8-13,15,24,29H,6,14,16-17H2,(H,28,32)(H,30,31)
InChIKeyIZTXTGFMYOXBHE-UHFFFAOYSA-N
XLogP4.30
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 54.30
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

4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3-hydroxybenzoic acid
CID 170461087
9H-fluoren-9-ylmethyl N-[4-(2-aminophenyl)but-3-ynyl]carbamate
CID 170460214
9H-fluoren-9-ylmethyl N-[4-[2-(aminomethyl)phenyl]but-3-ynyl]carbamate
CID 170460453
9H-fluoren-9-ylmethyl N-[4-[4-hydroxy-3-(hydroxymethyl)phenyl]but-3-ynyl]carbamate
CID 170460584
9H-fluoren-9-ylmethyl N-[4-(3-amino-2-hydroxyphenyl)but-3-ynyl]carbamate
CID 170460521
2-[5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorophenyl]acetic acid
CID 170461264
9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-3-methoxyphenyl)but-3-ynyl]carbamate
CID 170460597
9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-methylphenyl)but-3-ynyl]carbamate
CID 170460356
9H-fluoren-9-ylmethyl N-[4-[5-fluoro-2-(hydroxymethyl)phenyl]but-3-ynyl]carbamate
CID 170460613
5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]naphthalene-1-carboxylic acid
CID 170461696
9H-fluoren-9-ylmethyl N-(4-pyrimidin-2-ylbut-3-ynyl)carbamate
CID 170460133
9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-ynyl]carbamate
CID 170460297

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-hydroxyphenyl]acetic acid?
The IUPAC name of 2-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-hydroxyphenyl]acetic acid (CID 170461329) is 2-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-hydroxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-hydroxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-hydroxyphenyl]acetic acid is O=C(O)Cc1ccc(O)c(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 2-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-hydroxyphenyl]acetic acid?
The InChIKey is IZTXTGFMYOXBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO5/c29-25-13-12-18(16-26(30)31)15-19(25)7-5-6-14-28-27(32)33-17-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-4,8-13,15,24,29H,6,14,16-17H2,(H,28,32)(H,30,31).
What are the key properties of 2-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-hydroxyphenyl]acetic acid?
2-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-hydroxyphenyl]acetic acid has a molecular weight of 441.48 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-hydroxyphenyl]acetic acid is sourced from PubChem (CID 170461329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).