9H-fluoren-9-ylmethyl N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)but-3-enyl]carbamate

C27H25NO2 — CID 170491745

IUPAC9H-fluoren-9-ylmethyl N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1ccc2c(c1)CC2)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H25NO2/c29-27(28-16-6-5-7-19-12-13-20-14-15-21(20)17-19)30-18-26-24-10-3-1-8-22(24)23-9-2-4-11-25(23)26/h1-5,7-13,17,26H,6,14-16,18H2,(H,28,29)
InChIKeyLDQMANGELSNJED-UHFFFAOYSA-N
MW395.50 g/mol
LogP5.73
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)but-3-enyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)but-3-enyl]carbamate (PubChem CID 170491745) has the molecular formula C27H25NO2 and a molecular weight of 395.50 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)but-3-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)but-3-enyl]carbamate
PubChem CID170491745
Molecular FormulaC27H25NO2
Molecular Weight395.50 g/mol
Exact Mass395.19
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1ccc2c(c1)CC2)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H25NO2/c29-27(28-16-6-5-7-19-12-13-20-14-15-21(20)17-19)30-18-26-24-10-3-1-8-22(24)23-9-2-4-11-25(23)26/h1-5,7-13,17,26H,6,14-16,18H2,(H,28,29)
InChIKeyLDQMANGELSNJED-UHFFFAOYSA-N
XLogP5.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.50
LogP ≤ 55.73
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-(4-fluorophenyl)but-3-enyl]carbamate
CID 170491648
9H-fluoren-9-ylmethyl N-[4-(4-bromophenyl)but-3-enyl]carbamate
CID 170493276
9H-fluoren-9-ylmethyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170491804
2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-fluorophenyl]acetic acid
CID 170492767
9H-fluoren-9-ylmethyl N-[4-(2H-benzotriazol-5-yl)but-3-enyl]carbamate
CID 170492410
9H-fluoren-9-ylmethyl N-[4-(4-amino-3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170492308
9H-fluoren-9-ylmethyl N-[4-(3-cyano-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170492335
9H-fluoren-9-ylmethyl N-[4-(4-chloro-3-methoxyphenyl)but-3-enyl]carbamate
CID 170492122
9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-enyl]carbamate
CID 170491949
methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-hydroxybenzoate
CID 170492824
9H-fluoren-9-ylmethyl N-[4-[4-(2-aminoacetyl)phenyl]but-3-enyl]carbamate
CID 170492714
9H-fluoren-9-ylmethyl N-[4-(4-ethynylphenyl)but-3-enyl]carbamate
CID 170491777

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)but-3-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)but-3-enyl]carbamate (CID 170491745) is 9H-fluoren-9-ylmethyl N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)but-3-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)but-3-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)but-3-enyl]carbamate is O=C(NCCC=Cc1ccc2c(c1)CC2)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)but-3-enyl]carbamate?
The InChIKey is LDQMANGELSNJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO2/c29-27(28-16-6-5-7-19-12-13-20-14-15-21(20)17-19)30-18-26-24-10-3-1-8-22(24)23-9-2-4-11-25(23)26/h1-5,7-13,17,26H,6,14-16,18H2,(H,28,29).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)but-3-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)but-3-enyl]carbamate has a molecular weight of 395.50 g/mol, XLogP of 5.73, 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-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)but-3-enyl]carbamate is sourced from PubChem (CID 170491745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).