9H-fluoren-9-ylmethyl N-[3-[3-(hydroxyiminomethyl)phenyl]prop-2-enyl]carbamate

C25H22N2O3 — CID 169469640

IUPAC9H-fluoren-9-ylmethyl N-[3-[3-(hydroxyiminomethyl)phenyl]prop-2-enyl]carbamate
SMILESO=C(NCC=Cc1cccc(C=NO)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22N2O3/c28-25(26-14-6-9-18-7-5-8-19(15-18)16-27-29)30-17-24-22-12-3-1-10-20(22)21-11-2-4-13-23(21)24/h1-13,15-16,24,29H,14,17H2,(H,26,28)
InChIKeyLWDKZQMHKGJGBN-UHFFFAOYSA-N
MW398.46 g/mol
LogP5.05
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[3-[3-(hydroxyiminomethyl)phenyl]prop-2-enyl]carbamate

9H-fluoren-9-ylmethyl N-[3-[3-(hydroxyiminomethyl)phenyl]prop-2-enyl]carbamate (PubChem CID 169469640) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-[3-(hydroxyiminomethyl)phenyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[3-[3-(hydroxyiminomethyl)phenyl]prop-2-enyl]carbamate
PubChem CID169469640
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name9H-fluoren-9-ylmethyl N-[3-[3-(hydroxyiminomethyl)phenyl]prop-2-enyl]carbamate
SMILESO=C(NCC=Cc1cccc(C=NO)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22N2O3/c28-25(26-14-6-9-18-7-5-8-19(15-18)16-27-29)30-17-24-22-12-3-1-10-20(22)21-11-2-4-13-23(21)24/h1-13,15-16,24,29H,14,17H2,(H,26,28)
InChIKeyLWDKZQMHKGJGBN-UHFFFAOYSA-N
XLogP5.05
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[3-(3-amino-4-methylphenyl)prop-2-enyl]carbamate
CID 169469269
9H-fluoren-9-ylmethyl N-[3-(5-formyl-3-pyridinyl)prop-2-enyl]carbamate
CID 169469299
9H-fluoren-9-ylmethyl N-[3-(3-fluoro-4-hydrazinylphenyl)prop-2-enyl]carbamate
CID 169469493
9H-fluoren-9-ylmethyl N-[3-(3-fluoro-4-hydroxyphenyl)prop-2-enyl]carbamate
CID 169469128
9H-fluoren-9-ylmethyl N-[3-(4-amino-3,5-difluorophenyl)prop-2-enyl]carbamate
CID 169469613
9H-fluoren-9-ylmethyl N-[3-(6-hydroxynaphthalen-2-yl)prop-2-enyl]carbamate
CID 169470273
9H-fluoren-9-ylmethyl N-[3-(3-formyl-5-methylphenyl)prop-2-enyl]carbamate
CID 169469467
9H-fluoren-9-ylmethyl N-[3-(3-acetyl-4-chlorophenyl)prop-2-enyl]carbamate
CID 169469851
9H-fluoren-9-ylmethyl N-[3-(2,6-dihydroxyphenyl)prop-2-enyl]carbamate
CID 169469119
9H-fluoren-9-ylmethyl N-(3-pyridin-3-ylprop-2-enyl)carbamate
CID 169468939
9H-fluoren-9-ylmethyl N-[3-(2-methyl-4-pyridinyl)prop-2-enyl]carbamate
CID 169469022
9H-fluoren-9-ylmethyl N-[3-(4-acetyl-3-chlorophenyl)prop-2-enyl]carbamate
CID 169469856

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-[3-(hydroxyiminomethyl)phenyl]prop-2-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[3-[3-(hydroxyiminomethyl)phenyl]prop-2-enyl]carbamate (CID 169469640) is 9H-fluoren-9-ylmethyl N-[3-[3-(hydroxyiminomethyl)phenyl]prop-2-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3-[3-(hydroxyiminomethyl)phenyl]prop-2-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3-[3-(hydroxyiminomethyl)phenyl]prop-2-enyl]carbamate is O=C(NCC=Cc1cccc(C=NO)c1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-[3-(hydroxyiminomethyl)phenyl]prop-2-enyl]carbamate?
The InChIKey is LWDKZQMHKGJGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c28-25(26-14-6-9-18-7-5-8-19(15-18)16-27-29)30-17-24-22-12-3-1-10-20(22)21-11-2-4-13-23(21)24/h1-13,15-16,24,29H,14,17H2,(H,26,28).
What are the key properties of 9H-fluoren-9-ylmethyl N-[3-[3-(hydroxyiminomethyl)phenyl]prop-2-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[3-[3-(hydroxyiminomethyl)phenyl]prop-2-enyl]carbamate has a molecular weight of 398.46 g/mol, XLogP of 5.05, 6 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-[3-[3-(hydroxyiminomethyl)phenyl]prop-2-enyl]carbamate is sourced from PubChem (CID 169469640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).