methyl 4-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]-4-oxobutanoate

C30H27NO5 — CID 170461728

IUPACmethyl 4-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C30H27NO5/c1-35-29(33)18-17-28(32)22-15-13-21(14-16-22)8-6-7-19-31-30(34)36-20-27-25-11-4-2-9-23(25)24-10-3-5-12-26(24)27/h2-5,9-16,27H,7,17-20H2,1H3,(H,31,34)
InChIKeyVEXNGVZZGWANKT-UHFFFAOYSA-N
MW481.55 g/mol
LogP5.10
Rot. Bonds8

About methyl 4-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]-4-oxobutanoate

methyl 4-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]-4-oxobutanoate (PubChem CID 170461728) has the molecular formula C30H27NO5 and a molecular weight of 481.55 g/mol. Its IUPAC name is methyl 4-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]-4-oxobutanoate
PubChem CID170461728
Molecular FormulaC30H27NO5
Molecular Weight481.55 g/mol
Exact Mass481.19
IUPAC Namemethyl 4-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C30H27NO5/c1-35-29(33)18-17-28(32)22-15-13-21(14-16-22)8-6-7-19-31-30(34)36-20-27-25-11-4-2-9-23(25)24-10-3-5-12-26(24)27/h2-5,9-16,27H,7,17-20H2,1H3,(H,31,34)
InChIKeyVEXNGVZZGWANKT-UHFFFAOYSA-N
XLogP5.10
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.55
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-3-methoxyphenyl)but-3-ynyl]carbamate
CID 170460597
9H-fluoren-9-ylmethyl N-[4-(4-sulfamoylphenyl)but-3-ynyl]carbamate
CID 170461156
9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-methylphenyl)but-3-ynyl]carbamate
CID 170460356
9H-fluoren-9-ylmethyl N-[4-(6-acetyl-3-pyridinyl)but-3-ynyl]carbamate
CID 170460841
9H-fluoren-9-ylmethyl N-[4-(4-acetyl-3-methylphenyl)but-3-ynyl]carbamate
CID 170461063
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorobenzoate
CID 170461280
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-hydroxybenzoate
CID 170461338
9H-fluoren-9-ylmethyl N-[4-(4-formyl-3-methoxyphenyl)but-3-ynyl]carbamate
CID 170461022
9H-fluoren-9-ylmethyl N-[4-(3,5-dichlorophenyl)but-3-ynyl]carbamate
CID 170460302
9H-fluoren-9-ylmethyl N-[4-(4-amino-3-hydroxyphenyl)but-3-ynyl]carbamate
CID 170460494
9H-fluoren-9-ylmethyl N-[4-(3-oxo-1,2-dihydroinden-5-yl)but-3-ynyl]carbamate
CID 170460919
9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-ynyl]carbamate
CID 170460450

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]-4-oxobutanoate (CID 170461728) is methyl 4-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]-4-oxobutanoate is COC(=O)CCC(=O)c1ccc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of methyl 4-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]-4-oxobutanoate?
The InChIKey is VEXNGVZZGWANKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO5/c1-35-29(33)18-17-28(32)22-15-13-21(14-16-22)8-6-7-19-31-30(34)36-20-27-25-11-4-2-9-23(25)24-10-3-5-12-26(24)27/h2-5,9-16,27H,7,17-20H2,1H3,(H,31,34).
What are the key properties of methyl 4-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]-4-oxobutanoate?
methyl 4-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]-4-oxobutanoate has a molecular weight of 481.55 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]-4-oxobutanoate is sourced from PubChem (CID 170461728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).