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

C26H24ClNO3 — CID 170492122

IUPAC9H-fluoren-9-ylmethyl N-[4-(4-chloro-3-methoxyphenyl)but-3-enyl]carbamate
SMILESCOc1cc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)ccc1Cl
InChIInChI=1S/C26H24ClNO3/c1-30-25-16-18(13-14-24(25)27)8-6-7-15-28-26(29)31-17-23-21-11-4-2-9-19(21)20-10-3-5-12-22(20)23/h2-6,8-14,16,23H,7,15,17H2,1H3,(H,28,29)
InChIKeyFRNXJYZHINXRJS-UHFFFAOYSA-N
MW433.94 g/mol
LogP6.29
Rot. Bonds7

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

9H-fluoren-9-ylmethyl N-[4-(4-chloro-3-methoxyphenyl)but-3-enyl]carbamate (PubChem CID 170492122) has the molecular formula C26H24ClNO3 and a molecular weight of 433.94 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(4-chloro-3-methoxyphenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(4-chloro-3-methoxyphenyl)but-3-enyl]carbamate
PubChem CID170492122
Molecular FormulaC26H24ClNO3
Molecular Weight433.94 g/mol
Exact Mass433.14
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(4-chloro-3-methoxyphenyl)but-3-enyl]carbamate
SMILESCOc1cc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)ccc1Cl
InChIInChI=1S/C26H24ClNO3/c1-30-25-16-18(13-14-24(25)27)8-6-7-15-28-26(29)31-17-23-21-11-4-2-9-19(21)20-10-3-5-12-22(20)23/h2-6,8-14,16,23H,7,15,17H2,1H3,(H,28,29)
InChIKeyFRNXJYZHINXRJS-UHFFFAOYSA-N
XLogP6.29
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.94
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170491804
9H-fluoren-9-ylmethyl N-[4-(4-amino-3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170492308
9H-fluoren-9-ylmethyl N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)but-3-enyl]carbamate
CID 170491745
methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-hydroxybenzoate
CID 170492824
9H-fluoren-9-ylmethyl N-[4-(6-methoxy-3-pyridinyl)but-3-enyl]carbamate
CID 170492002
9H-fluoren-9-ylmethyl N-[4-(5-amino-6-methoxy-3-pyridinyl)but-3-enyl]carbamate
CID 170492225
9H-fluoren-9-ylmethyl N-[4-(4-amino-2-methoxyphenyl)but-3-enyl]carbamate
CID 170492355
9H-fluoren-9-ylmethyl N-[4-(4-bromophenyl)but-3-enyl]carbamate
CID 170493276
9H-fluoren-9-ylmethyl N-[4-(4-fluorophenyl)but-3-enyl]carbamate
CID 170491648
9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-3,5-dimethylphenyl)but-3-enyl]carbamate
CID 170492162
9H-fluoren-9-ylmethyl N-[4-(2-methoxy-5-nitrophenyl)but-3-enyl]carbamate
CID 170492944
9H-fluoren-9-ylmethyl N-[4-[4-(3-oxobutanoylamino)phenyl]but-3-enyl]carbamate
CID 170493193

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(4-chloro-3-methoxyphenyl)but-3-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(4-chloro-3-methoxyphenyl)but-3-enyl]carbamate (CID 170492122) is 9H-fluoren-9-ylmethyl N-[4-(4-chloro-3-methoxyphenyl)but-3-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(4-chloro-3-methoxyphenyl)but-3-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(4-chloro-3-methoxyphenyl)but-3-enyl]carbamate is COc1cc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)ccc1Cl.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(4-chloro-3-methoxyphenyl)but-3-enyl]carbamate?
The InChIKey is FRNXJYZHINXRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClNO3/c1-30-25-16-18(13-14-24(25)27)8-6-7-15-28-26(29)31-17-23-21-11-4-2-9-19(21)20-10-3-5-12-22(20)23/h2-6,8-14,16,23H,7,15,17H2,1H3,(H,28,29).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(4-chloro-3-methoxyphenyl)but-3-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(4-chloro-3-methoxyphenyl)but-3-enyl]carbamate has a molecular weight of 433.94 g/mol, XLogP of 6.29, 7 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-(4-chloro-3-methoxyphenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170492122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).