9H-fluoren-9-ylmethyl N-[4-[4-(3-oxobutanoylamino)phenyl]but-3-enyl]carbamate

C29H28N2O4 — CID 170493193

IUPAC9H-fluoren-9-ylmethyl N-[4-[4-(3-oxobutanoylamino)phenyl]but-3-enyl]carbamate
SMILESCC(=O)CC(=O)Nc1ccc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C29H28N2O4/c1-20(32)18-28(33)31-22-15-13-21(14-16-22)8-6-7-17-30-29(34)35-19-27-25-11-4-2-9-23(25)24-10-3-5-12-26(24)27/h2-6,8-16,27H,7,17-19H2,1H3,(H,30,34)(H,31,33)
InChIKeyYUPCBICQDNSFIF-UHFFFAOYSA-N
MW468.55 g/mol
LogP5.55
Rot. Bonds9

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

9H-fluoren-9-ylmethyl N-[4-[4-(3-oxobutanoylamino)phenyl]but-3-enyl]carbamate (PubChem CID 170493193) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[4-(3-oxobutanoylamino)phenyl]but-3-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-[4-(3-oxobutanoylamino)phenyl]but-3-enyl]carbamate
PubChem CID170493193
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Name9H-fluoren-9-ylmethyl N-[4-[4-(3-oxobutanoylamino)phenyl]but-3-enyl]carbamate
SMILESCC(=O)CC(=O)Nc1ccc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C29H28N2O4/c1-20(32)18-28(33)31-22-15-13-21(14-16-22)8-6-7-17-30-29(34)35-19-27-25-11-4-2-9-23(25)24-10-3-5-12-26(24)27/h2-6,8-16,27H,7,17-19H2,1H3,(H,30,34)(H,31,33)
InChIKeyYUPCBICQDNSFIF-UHFFFAOYSA-N
XLogP5.55
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-[4-(2-aminoacetyl)phenyl]but-3-enyl]carbamate
CID 170492714
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-(4-ethynylphenyl)but-3-enyl]carbamate
CID 170491777
9H-fluoren-9-ylmethyl N-[4-(2-methylpyrimidin-5-yl)but-3-enyl]carbamate
CID 170491671
9H-fluoren-9-ylmethyl N-[4-(4-chloro-3-methoxyphenyl)but-3-enyl]carbamate
CID 170492122
9H-fluoren-9-ylmethyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170491804
methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-hydroxybenzoate
CID 170492824
9H-fluoren-9-ylmethyl N-[4-(3-ethylsulfanylphenyl)but-3-enyl]carbamate
CID 170492054
9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-3,5-dimethylphenyl)but-3-enyl]carbamate
CID 170492162
9H-fluoren-9-ylmethyl N-[4-[4-(methylamino)-3-nitrophenyl]but-3-enyl]carbamate
CID 170492863

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[4-(3-oxobutanoylamino)phenyl]but-3-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[4-(3-oxobutanoylamino)phenyl]but-3-enyl]carbamate (CID 170493193) is 9H-fluoren-9-ylmethyl N-[4-[4-(3-oxobutanoylamino)phenyl]but-3-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-[4-(3-oxobutanoylamino)phenyl]but-3-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[4-(3-oxobutanoylamino)phenyl]but-3-enyl]carbamate is CC(=O)CC(=O)Nc1ccc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-[4-(3-oxobutanoylamino)phenyl]but-3-enyl]carbamate?
The InChIKey is YUPCBICQDNSFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-20(32)18-28(33)31-22-15-13-21(14-16-22)8-6-7-17-30-29(34)35-19-27-25-11-4-2-9-23(25)24-10-3-5-12-26(24)27/h2-6,8-16,27H,7,17-19H2,1H3,(H,30,34)(H,31,33).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[4-(3-oxobutanoylamino)phenyl]but-3-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-[4-(3-oxobutanoylamino)phenyl]but-3-enyl]carbamate has a molecular weight of 468.55 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-[4-(3-oxobutanoylamino)phenyl]but-3-enyl]carbamate is sourced from PubChem (CID 170493193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).