9H-fluoren-9-ylmethyl N-[4-(2-chloro-3-fluorophenyl)but-3-enyl]carbamate

C25H21ClFNO2 — CID 170491793

IUPAC9H-fluoren-9-ylmethyl N-[4-(2-chloro-3-fluorophenyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1cccc(F)c1Cl)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H21ClFNO2/c26-24-17(9-7-14-23(24)27)8-5-6-15-28-25(29)30-16-22-20-12-3-1-10-18(20)19-11-2-4-13-21(19)22/h1-5,7-14,22H,6,15-16H2,(H,28,29)
InChIKeyXWKZYULNDXYKSQ-UHFFFAOYSA-N
MW421.90 g/mol
LogP6.42
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[4-(2-chloro-3-fluorophenyl)but-3-enyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(2-chloro-3-fluorophenyl)but-3-enyl]carbamate (PubChem CID 170491793) has the molecular formula C25H21ClFNO2 and a molecular weight of 421.90 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(2-chloro-3-fluorophenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(2-chloro-3-fluorophenyl)but-3-enyl]carbamate
PubChem CID170491793
Molecular FormulaC25H21ClFNO2
Molecular Weight421.90 g/mol
Exact Mass421.12
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(2-chloro-3-fluorophenyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1cccc(F)c1Cl)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H21ClFNO2/c26-24-17(9-7-14-23(24)27)8-5-6-15-28-25(29)30-16-22-20-12-3-1-10-18(20)19-11-2-4-13-21(19)22/h1-5,7-14,22H,6,15-16H2,(H,28,29)
InChIKeyXWKZYULNDXYKSQ-UHFFFAOYSA-N
XLogP6.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.90
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(3-fluoro-2-hydroxyphenyl)but-3-enyl]carbamate
CID 170491829
9H-fluoren-9-ylmethyl N-[4-(2-chloro-4-fluoro-3-methylphenyl)but-3-enyl]carbamate
CID 170492071
9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-fluorophenyl)but-3-enyl]carbamate
CID 170491794
9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-fluorophenyl)but-3-enyl]carbamate
CID 170491791
9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-enyl]carbamate
CID 170491796
9H-fluoren-9-ylmethyl N-[4-(2-fluoro-6-hydroxyphenyl)but-3-enyl]carbamate
CID 170491832
9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-fluoro-4-methylphenyl)but-3-enyl]carbamate
CID 170492072
9H-fluoren-9-ylmethyl N-[4-(2,3-diaminophenyl)but-3-enyl]carbamate
CID 170491888
9H-fluoren-9-ylmethyl N-[4-(2-phenylphenyl)but-3-enyl]carbamate
CID 170493027
9H-fluoren-9-ylmethyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170491804
9H-fluoren-9-ylmethyl N-[4-(4-fluoro-2-formylphenyl)but-3-enyl]carbamate
CID 170492113
9H-fluoren-9-ylmethyl N-[4-(5-fluoro-2-hydroxyphenyl)but-3-enyl]carbamate
CID 170491827

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-chloro-3-fluorophenyl)but-3-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-chloro-3-fluorophenyl)but-3-enyl]carbamate (CID 170491793) is 9H-fluoren-9-ylmethyl N-[4-(2-chloro-3-fluorophenyl)but-3-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(2-chloro-3-fluorophenyl)but-3-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(2-chloro-3-fluorophenyl)but-3-enyl]carbamate is O=C(NCCC=Cc1cccc(F)c1Cl)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(2-chloro-3-fluorophenyl)but-3-enyl]carbamate?
The InChIKey is XWKZYULNDXYKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFNO2/c26-24-17(9-7-14-23(24)27)8-5-6-15-28-25(29)30-16-22-20-12-3-1-10-18(20)19-11-2-4-13-21(19)22/h1-5,7-14,22H,6,15-16H2,(H,28,29).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(2-chloro-3-fluorophenyl)but-3-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(2-chloro-3-fluorophenyl)but-3-enyl]carbamate has a molecular weight of 421.90 g/mol, XLogP of 6.42, 6 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-(2-chloro-3-fluorophenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170491793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).