9H-fluoren-9-ylmethyl N-[4-(4-bromo-2-chlorophenyl)but-3-ynyl]carbamate

C25H19BrClNO2 — CID 170461801

IUPAC9H-fluoren-9-ylmethyl N-[4-(4-bromo-2-chlorophenyl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1ccc(Br)cc1Cl)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H19BrClNO2/c26-18-13-12-17(24(27)15-18)7-5-6-14-28-25(29)30-16-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-4,8-13,15,23H,6,14,16H2,(H,28,29)
InChIKeyVYCJQDDGXFKSON-UHFFFAOYSA-N
MW480.79 g/mol
LogP6.38
Rot. Bonds4

About 9H-fluoren-9-ylmethyl N-[4-(4-bromo-2-chlorophenyl)but-3-ynyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(4-bromo-2-chlorophenyl)but-3-ynyl]carbamate (PubChem CID 170461801) has the molecular formula C25H19BrClNO2 and a molecular weight of 480.79 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(4-bromo-2-chlorophenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(4-bromo-2-chlorophenyl)but-3-ynyl]carbamate
PubChem CID170461801
Molecular FormulaC25H19BrClNO2
Molecular Weight480.79 g/mol
Exact Mass479.03
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(4-bromo-2-chlorophenyl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1ccc(Br)cc1Cl)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H19BrClNO2/c26-18-13-12-17(24(27)15-18)7-5-6-14-28-25(29)30-16-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-4,8-13,15,23H,6,14,16H2,(H,28,29)
InChIKeyVYCJQDDGXFKSON-UHFFFAOYSA-N
XLogP6.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.79
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-chloro-4-cyanophenyl)but-3-ynyl]carbamate
CID 170460746
9H-fluoren-9-ylmethyl N-[4-[4-bromo-2-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170461870
9H-fluoren-9-ylmethyl N-[4-(6-amino-4-chloro-3-pyridinyl)but-3-ynyl]carbamate
CID 170460375
9H-fluoren-9-ylmethyl N-[4-(2-aminophenyl)but-3-ynyl]carbamate
CID 170460214
9H-fluoren-9-ylmethyl N-[4-(3,5-dichlorophenyl)but-3-ynyl]carbamate
CID 170460302
9H-fluoren-9-ylmethyl N-[4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynyl]carbamate
CID 170460796
9H-fluoren-9-ylmethyl N-[4-(3-chloro-2,4-difluorophenyl)but-3-ynyl]carbamate
CID 170460546
9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-pyridinyl)but-3-ynyl]carbamate
CID 170461785
9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-oxo-1H-pyridin-3-yl)but-3-ynyl]carbamate
CID 170460492
9H-fluoren-9-ylmethyl N-[4-(4,5-dichloro-2-nitrophenyl)but-3-ynyl]carbamate
CID 170461414
9H-fluoren-9-ylmethyl N-[4-(2-chloro-5-nitrophenyl)but-3-ynyl]carbamate
CID 170461163
9H-fluoren-9-ylmethyl N-[4-[2-(aminomethyl)phenyl]but-3-ynyl]carbamate
CID 170460453

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(4-bromo-2-chlorophenyl)but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(4-bromo-2-chlorophenyl)but-3-ynyl]carbamate (CID 170461801) is 9H-fluoren-9-ylmethyl N-[4-(4-bromo-2-chlorophenyl)but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(4-bromo-2-chlorophenyl)but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(4-bromo-2-chlorophenyl)but-3-ynyl]carbamate is O=C(NCCC#Cc1ccc(Br)cc1Cl)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(4-bromo-2-chlorophenyl)but-3-ynyl]carbamate?
The InChIKey is VYCJQDDGXFKSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrClNO2/c26-18-13-12-17(24(27)15-18)7-5-6-14-28-25(29)30-16-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-4,8-13,15,23H,6,14,16H2,(H,28,29).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(4-bromo-2-chlorophenyl)but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(4-bromo-2-chlorophenyl)but-3-ynyl]carbamate has a molecular weight of 480.79 g/mol, XLogP of 6.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(4-bromo-2-chlorophenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170461801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).