9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-fluoro-4-methylphenyl)but-3-enyl]carbamate

C26H23ClFNO2 — CID 170492072

IUPAC9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-fluoro-4-methylphenyl)but-3-enyl]carbamate
SMILESCc1cc(F)c(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1Cl
InChIInChI=1S/C26H23ClFNO2/c1-17-14-25(28)18(15-24(17)27)8-6-7-13-29-26(30)31-16-23-21-11-4-2-9-19(21)20-10-3-5-12-22(20)23/h2-6,8-12,14-15,23H,7,13,16H2,1H3,(H,29,30)
InChIKeyKZHFAQGUNKSXPP-UHFFFAOYSA-N
MW435.93 g/mol
LogP6.73
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-fluoro-4-methylphenyl)but-3-enyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-fluoro-4-methylphenyl)but-3-enyl]carbamate (PubChem CID 170492072) has the molecular formula C26H23ClFNO2 and a molecular weight of 435.93 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-fluoro-4-methylphenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-fluoro-4-methylphenyl)but-3-enyl]carbamate
PubChem CID170492072
Molecular FormulaC26H23ClFNO2
Molecular Weight435.93 g/mol
Exact Mass435.14
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-fluoro-4-methylphenyl)but-3-enyl]carbamate
SMILESCc1cc(F)c(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1Cl
InChIInChI=1S/C26H23ClFNO2/c1-17-14-25(28)18(15-24(17)27)8-6-7-13-29-26(30)31-16-23-21-11-4-2-9-19(21)20-10-3-5-12-22(20)23/h2-6,8-12,14-15,23H,7,13,16H2,1H3,(H,29,30)
InChIKeyKZHFAQGUNKSXPP-UHFFFAOYSA-N
XLogP6.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.93
LogP ≤ 56.73
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-(5-chloro-2-fluorophenyl)but-3-enyl]carbamate
CID 170491794
9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-enyl]carbamate
CID 170491796
9H-fluoren-9-ylmethyl N-[4-(2-chloro-4-fluoro-3-methylphenyl)but-3-enyl]carbamate
CID 170492071
9H-fluoren-9-ylmethyl N-[4-(2-chloro-3-fluorophenyl)but-3-enyl]carbamate
CID 170491793
2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-fluorobenzoic acid
CID 170492890
9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-fluorophenyl)but-3-enyl]carbamate
CID 170491791
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-fluorobenzoic acid
CID 170492492
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-(3-fluoro-2-hydroxyphenyl)but-3-enyl]carbamate
CID 170491829
9H-fluoren-9-ylmethyl N-[4-(5-fluoro-2-hydroxyphenyl)but-3-enyl]carbamate
CID 170491827
9H-fluoren-9-ylmethyl N-[4-[4-chloro-2-(hydroxymethyl)phenyl]but-3-enyl]carbamate
CID 170492110

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-fluoro-4-methylphenyl)but-3-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-fluoro-4-methylphenyl)but-3-enyl]carbamate (CID 170492072) is 9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-fluoro-4-methylphenyl)but-3-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-fluoro-4-methylphenyl)but-3-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-fluoro-4-methylphenyl)but-3-enyl]carbamate is Cc1cc(F)c(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1Cl.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-fluoro-4-methylphenyl)but-3-enyl]carbamate?
The InChIKey is KZHFAQGUNKSXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFNO2/c1-17-14-25(28)18(15-24(17)27)8-6-7-13-29-26(30)31-16-23-21-11-4-2-9-19(21)20-10-3-5-12-22(20)23/h2-6,8-12,14-15,23H,7,13,16H2,1H3,(H,29,30).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-fluoro-4-methylphenyl)but-3-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-fluoro-4-methylphenyl)but-3-enyl]carbamate has a molecular weight of 435.93 g/mol, XLogP of 6.73, 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-(5-chloro-2-fluoro-4-methylphenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170492072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).