9H-fluoren-9-ylmethyl N-[4-(2-hydroxy-6-methylphenyl)but-3-enyl]carbamate

C26H25NO3 — CID 170491849

IUPAC9H-fluoren-9-ylmethyl N-[4-(2-hydroxy-6-methylphenyl)but-3-enyl]carbamate
SMILESCc1cccc(O)c1C=CCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H25NO3/c1-18-9-8-15-25(28)19(18)10-6-7-16-27-26(29)30-17-24-22-13-4-2-11-20(22)21-12-3-5-14-23(21)24/h2-6,8-15,24,28H,7,16-17H2,1H3,(H,27,29)
InChIKeyVJMBISUXPHWSFN-UHFFFAOYSA-N
MW399.49 g/mol
LogP5.64
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[4-(2-hydroxy-6-methylphenyl)but-3-enyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(2-hydroxy-6-methylphenyl)but-3-enyl]carbamate (PubChem CID 170491849) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(2-hydroxy-6-methylphenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(2-hydroxy-6-methylphenyl)but-3-enyl]carbamate
PubChem CID170491849
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(2-hydroxy-6-methylphenyl)but-3-enyl]carbamate
SMILESCc1cccc(O)c1C=CCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H25NO3/c1-18-9-8-15-25(28)19(18)10-6-7-16-27-26(29)30-17-24-22-13-4-2-11-20(22)21-12-3-5-14-23(21)24/h2-6,8-15,24,28H,7,16-17H2,1H3,(H,27,29)
InChIKeyVJMBISUXPHWSFN-UHFFFAOYSA-N
XLogP5.64
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.64
H-Bond Donors ≤ 52
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-(2-fluoro-6-hydroxyphenyl)but-3-enyl]carbamate
CID 170491832
9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-3,5-dimethylphenyl)but-3-enyl]carbamate
CID 170492162
9H-fluoren-9-ylmethyl N-[3-(2,6-dihydroxyphenyl)prop-2-enyl]carbamate
CID 169469119
9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-fluorophenyl)but-3-enyl]carbamate
CID 170491791
9H-fluoren-9-ylmethyl N-[4-(2-fluoro-6-methoxyphenyl)but-3-enyl]carbamate
CID 170492121
9H-fluoren-9-ylmethyl N-[4-(2-methylpyrimidin-5-yl)but-3-enyl]carbamate
CID 170491671
9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-fluoro-4-methylphenyl)but-3-enyl]carbamate
CID 170492072
9H-fluoren-9-ylmethyl N-[4-(3,5-dimethyl-2-pyridinyl)but-3-enyl]carbamate
CID 170491961
9H-fluoren-9-ylmethyl N-[4-(3-methyl-4-pyridinyl)but-3-enyl]carbamate
CID 170491722
9H-fluoren-9-ylmethyl N-[4-(3-fluoro-2-hydroxyphenyl)but-3-enyl]carbamate
CID 170491829
9H-fluoren-9-ylmethyl N-[4-(5-fluoro-2-hydroxyphenyl)but-3-enyl]carbamate
CID 170491827
9H-fluoren-9-ylmethyl N-[4-(2,3-diaminophenyl)but-3-enyl]carbamate
CID 170491888

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-hydroxy-6-methylphenyl)but-3-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-hydroxy-6-methylphenyl)but-3-enyl]carbamate (CID 170491849) is 9H-fluoren-9-ylmethyl N-[4-(2-hydroxy-6-methylphenyl)but-3-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(2-hydroxy-6-methylphenyl)but-3-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(2-hydroxy-6-methylphenyl)but-3-enyl]carbamate is Cc1cccc(O)c1C=CCCNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(2-hydroxy-6-methylphenyl)but-3-enyl]carbamate?
The InChIKey is VJMBISUXPHWSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO3/c1-18-9-8-15-25(28)19(18)10-6-7-16-27-26(29)30-17-24-22-13-4-2-11-20(22)21-12-3-5-14-23(21)24/h2-6,8-15,24,28H,7,16-17H2,1H3,(H,27,29).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(2-hydroxy-6-methylphenyl)but-3-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(2-hydroxy-6-methylphenyl)but-3-enyl]carbamate has a molecular weight of 399.49 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(2-hydroxy-6-methylphenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170491849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).