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

C25H21ClFNO2 — CID 170491804

IUPAC9H-fluoren-9-ylmethyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1ccc(F)c(Cl)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H21ClFNO2/c26-23-15-17(12-13-24(23)27)7-5-6-14-28-25(29)30-16-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-5,7-13,15,22H,6,14,16H2,(H,28,29)
InChIKeyKPNJQJABRLPIGC-UHFFFAOYSA-N
MW421.90 g/mol
LogP6.42
Rot. Bonds6

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

9H-fluoren-9-ylmethyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate (PubChem CID 170491804) has the molecular formula C25H21ClFNO2 and a molecular weight of 421.90 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
PubChem CID170491804
Molecular FormulaC25H21ClFNO2
Molecular Weight421.90 g/mol
Exact Mass421.12
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1ccc(F)c(Cl)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H21ClFNO2/c26-23-15-17(12-13-24(23)27)7-5-6-14-28-25(29)30-16-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-5,7-13,15,22H,6,14,16H2,(H,28,29)
InChIKeyKPNJQJABRLPIGC-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

2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-fluorophenyl]acetic acid
CID 170492767
9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-fluorophenyl)but-3-enyl]carbamate
CID 170491794
9H-fluoren-9-ylmethyl N-[4-(4-amino-3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170492308
9H-fluoren-9-ylmethyl N-[4-(4-fluorophenyl)but-3-enyl]carbamate
CID 170491648
9H-fluoren-9-ylmethyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate
CID 170491971
9H-fluoren-9-ylmethyl N-[4-(4-chloro-3-methoxyphenyl)but-3-enyl]carbamate
CID 170492122
9H-fluoren-9-ylmethyl N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)but-3-enyl]carbamate
CID 170491745
9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-enyl]carbamate
CID 170491796
9H-fluoren-9-ylmethyl N-[4-(2-fluoro-4-pyridinyl)but-3-enyl]carbamate
CID 170491709
9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-fluorophenyl)but-3-enyl]carbamate
CID 170491791
benzyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170493596
9H-fluoren-9-ylmethyl N-[4-(4-bromophenyl)but-3-enyl]carbamate
CID 170493276

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate (CID 170491804) is 9H-fluoren-9-ylmethyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate is O=C(NCCC=Cc1ccc(F)c(Cl)c1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate?
The InChIKey is KPNJQJABRLPIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFNO2/c26-23-15-17(12-13-24(23)27)7-5-6-14-28-25(29)30-16-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-5,7-13,15,22H,6,14,16H2,(H,28,29).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(3-chloro-4-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-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170491804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).