9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-formylphenyl)but-3-ynyl]carbamate

C26H20ClNO3 — CID 170460629

IUPAC9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-formylphenyl)but-3-ynyl]carbamate
SMILESO=Cc1cccc(Cl)c1C#CCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H20ClNO3/c27-25-14-7-8-18(16-29)19(25)9-5-6-15-28-26(30)31-17-24-22-12-3-1-10-20(22)21-11-2-4-13-23(21)24/h1-4,7-8,10-14,16,24H,6,15,17H2,(H,28,30)
InChIKeyDWZZURSCCUEPRU-UHFFFAOYSA-N
MW429.90 g/mol
LogP5.43
Rot. Bonds5

About 9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-formylphenyl)but-3-ynyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-formylphenyl)but-3-ynyl]carbamate (PubChem CID 170460629) has the molecular formula C26H20ClNO3 and a molecular weight of 429.90 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-formylphenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-formylphenyl)but-3-ynyl]carbamate
PubChem CID170460629
Molecular FormulaC26H20ClNO3
Molecular Weight429.90 g/mol
Exact Mass429.11
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-formylphenyl)but-3-ynyl]carbamate
SMILESO=Cc1cccc(Cl)c1C#CCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H20ClNO3/c27-25-14-7-8-18(16-29)19(25)9-5-6-15-28-26(30)31-17-24-22-12-3-1-10-20(22)21-11-2-4-13-23(21)24/h1-4,7-8,10-14,16,24H,6,15,17H2,(H,28,30)
InChIKeyDWZZURSCCUEPRU-UHFFFAOYSA-N
XLogP5.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.90
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-amino-2-chloro-3-pyridinyl)but-3-ynyl]carbamate
CID 170461820
9H-fluoren-9-ylmethyl N-[4-(4-formyl-3-methoxyphenyl)but-3-ynyl]carbamate
CID 170461022
9H-fluoren-9-ylmethyl N-[4-(6-chloropyridazin-3-yl)but-3-ynyl]carbamate
CID 170461778
9H-fluoren-9-ylmethyl N-[4-(3,5-dichlorophenyl)but-3-ynyl]carbamate
CID 170460302
9H-fluoren-9-ylmethyl N-[4-(3-formyl-1H-indol-4-yl)but-3-ynyl]carbamate
CID 170461522
9H-fluoren-9-ylmethyl N-[4-(5-fluoro-4-formyl-2-pyridinyl)but-3-ynyl]carbamate
CID 170460830
9H-fluoren-9-ylmethyl N-[4-(5-formylfuran-2-yl)but-3-ynyl]carbamate
CID 170460154
9H-fluoren-9-ylmethyl N-[4-(2-aminophenyl)but-3-ynyl]carbamate
CID 170460214
9H-fluoren-9-ylmethyl N-[4-(5-chlorothiophen-2-yl)but-3-ynyl]carbamate
CID 170460123
9H-fluoren-9-ylmethyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170460165
(E)-3-[2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid
CID 170461292
9H-fluoren-9-ylmethyl N-(4-pyrimidin-2-ylbut-3-ynyl)carbamate
CID 170460133

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-formylphenyl)but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-formylphenyl)but-3-ynyl]carbamate (CID 170460629) is 9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-formylphenyl)but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-formylphenyl)but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-formylphenyl)but-3-ynyl]carbamate is O=Cc1cccc(Cl)c1C#CCCNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-formylphenyl)but-3-ynyl]carbamate?
The InChIKey is DWZZURSCCUEPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClNO3/c27-25-14-7-8-18(16-29)19(25)9-5-6-15-28-26(30)31-17-24-22-12-3-1-10-20(22)21-11-2-4-13-23(21)24/h1-4,7-8,10-14,16,24H,6,15,17H2,(H,28,30).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-formylphenyl)but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-formylphenyl)but-3-ynyl]carbamate has a molecular weight of 429.90 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-formylphenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170460629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).