9H-fluoren-9-ylmethyl N-[4-(4-formyl-3-methoxyphenyl)but-3-ynyl]carbamate

C27H23NO4 — CID 170461022

IUPAC9H-fluoren-9-ylmethyl N-[4-(4-formyl-3-methoxyphenyl)but-3-ynyl]carbamate
SMILESCOc1cc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)ccc1C=O
InChIInChI=1S/C27H23NO4/c1-31-26-16-19(13-14-20(26)17-29)8-6-7-15-28-27(30)32-18-25-23-11-4-2-9-21(23)22-10-3-5-12-24(22)25/h2-5,9-14,16-17,25H,7,15,18H2,1H3,(H,28,30)
InChIKeyIXJXPXJLESMYKI-UHFFFAOYSA-N
MW425.48 g/mol
LogP4.79
Rot. Bonds6

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

9H-fluoren-9-ylmethyl N-[4-(4-formyl-3-methoxyphenyl)but-3-ynyl]carbamate (PubChem CID 170461022) has the molecular formula C27H23NO4 and a molecular weight of 425.48 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(4-formyl-3-methoxyphenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(4-formyl-3-methoxyphenyl)but-3-ynyl]carbamate
PubChem CID170461022
Molecular FormulaC27H23NO4
Molecular Weight425.48 g/mol
Exact Mass425.16
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(4-formyl-3-methoxyphenyl)but-3-ynyl]carbamate
SMILESCOc1cc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)ccc1C=O
InChIInChI=1S/C27H23NO4/c1-31-26-16-19(13-14-20(26)17-29)8-6-7-15-28-27(30)32-18-25-23-11-4-2-9-21(23)22-10-3-5-12-24(22)25/h2-5,9-14,16-17,25H,7,15,18H2,1H3,(H,28,30)
InChIKeyIXJXPXJLESMYKI-UHFFFAOYSA-N
XLogP4.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-(3-hydroxy-4-methylphenyl)but-3-ynyl]carbamate
CID 170460356
9H-fluoren-9-ylmethyl N-[4-(2H-benzotriazol-5-yl)but-3-ynyl]carbamate
CID 170460911
9H-fluoren-9-ylmethyl N-[4-(2-formyl-3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate
CID 170461343
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-hydroxybenzoate
CID 170461338
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorobenzoate
CID 170461280
9H-fluoren-9-ylmethyl N-[4-(3-formyl-5-methylphenyl)but-3-ynyl]carbamate
CID 170460664
9H-fluoren-9-ylmethyl N-[4-[4-hydroxy-3-(hydroxymethyl)phenyl]but-3-ynyl]carbamate
CID 170460584
9H-fluoren-9-ylmethyl N-[4-(2-methyl-1,3-benzoxazol-6-yl)but-3-ynyl]carbamate
CID 170460964
9H-fluoren-9-ylmethyl N-[4-(4-amino-3-hydroxyphenyl)but-3-ynyl]carbamate
CID 170460494
9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-ynyl]carbamate
CID 170460450
9H-fluoren-9-ylmethyl N-[4-(4-acetyl-3-methylphenyl)but-3-ynyl]carbamate
CID 170461063

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(4-formyl-3-methoxyphenyl)but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(4-formyl-3-methoxyphenyl)but-3-ynyl]carbamate (CID 170461022) is 9H-fluoren-9-ylmethyl N-[4-(4-formyl-3-methoxyphenyl)but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(4-formyl-3-methoxyphenyl)but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(4-formyl-3-methoxyphenyl)but-3-ynyl]carbamate is COc1cc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)ccc1C=O.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(4-formyl-3-methoxyphenyl)but-3-ynyl]carbamate?
The InChIKey is IXJXPXJLESMYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO4/c1-31-26-16-19(13-14-20(26)17-29)8-6-7-15-28-27(30)32-18-25-23-11-4-2-9-21(23)22-10-3-5-12-24(22)25/h2-5,9-14,16-17,25H,7,15,18H2,1H3,(H,28,30).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(4-formyl-3-methoxyphenyl)but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(4-formyl-3-methoxyphenyl)but-3-ynyl]carbamate has a molecular weight of 425.48 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(4-formyl-3-methoxyphenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170461022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).