(E)-3-[2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid

C28H23NO4 — CID 170461292

IUPAC(E)-3-[2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1C#CCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H23NO4/c30-27(31)17-16-21-10-2-1-9-20(21)11-7-8-18-29-28(32)33-19-26-24-14-5-3-12-22(24)23-13-4-6-15-25(23)26/h1-6,9-10,12-17,26H,8,18-19H2,(H,29,32)(H,30,31)/b17-16+
InChIKeyCMXAFSAWPJCWNL-WUKNDPDISA-N
MW437.50 g/mol
LogP5.06
Rot. Bonds6

About (E)-3-[2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid

(E)-3-[2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid (PubChem CID 170461292) has the molecular formula C28H23NO4 and a molecular weight of 437.50 g/mol. Its IUPAC name is (E)-3-[2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid
PubChem CID170461292
Molecular FormulaC28H23NO4
Molecular Weight437.50 g/mol
Exact Mass437.16
IUPAC Name(E)-3-[2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1C#CCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H23NO4/c30-27(31)17-16-21-10-2-1-9-20(21)11-7-8-18-29-28(32)33-19-26-24-14-5-3-12-22(24)23-13-4-6-15-25(23)26/h1-6,9-10,12-17,26H,8,18-19H2,(H,29,32)(H,30,31)/b17-16+
InChIKeyCMXAFSAWPJCWNL-WUKNDPDISA-N
XLogP5.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(2-aminophenyl)but-3-ynyl]carbamate
CID 170460214
9H-fluoren-9-ylmethyl N-[4-(2-methylsulfonylphenyl)but-3-ynyl]carbamate
CID 170461003
9H-fluoren-9-ylmethyl N-[4-[2-(aminomethyl)phenyl]but-3-ynyl]carbamate
CID 170460453
9H-fluoren-9-ylmethyl N-[4-(3-amino-2-hydroxyphenyl)but-3-ynyl]carbamate
CID 170460521
5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]naphthalene-1-carboxylic acid
CID 170461696
9H-fluoren-9-ylmethyl N-[4-(3-formyl-1H-indol-4-yl)but-3-ynyl]carbamate
CID 170461522
9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-formylphenyl)but-3-ynyl]carbamate
CID 170460629
4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3-hydroxybenzoic acid
CID 170461087
9H-fluoren-9-ylmethyl N-[4-(2-chloro-4-cyanophenyl)but-3-ynyl]carbamate
CID 170460746
9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-ynyl]carbamate
CID 170460297
9H-fluoren-9-ylmethyl N-(4-pyrimidin-2-ylbut-3-ynyl)carbamate
CID 170460133
9H-fluoren-9-ylmethyl N-[4-(6-amino-4-chloro-3-pyridinyl)but-3-ynyl]carbamate
CID 170460375

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid (CID 170461292) is (E)-3-[2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccccc1C#CCCNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (E)-3-[2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid?
The InChIKey is CMXAFSAWPJCWNL-WUKNDPDISA-N. The full InChI is InChI=1S/C28H23NO4/c30-27(31)17-16-21-10-2-1-9-20(21)11-7-8-18-29-28(32)33-19-26-24-14-5-3-12-22(24)23-13-4-6-15-25(23)26/h1-6,9-10,12-17,26H,8,18-19H2,(H,29,32)(H,30,31)/b17-16+.
What are the key properties of (E)-3-[2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid?
(E)-3-[2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid has a molecular weight of 437.50 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 170461292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).