9H-fluoren-9-ylmethyl N-[4-(5,6-dichloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate

C24H22Cl2N2O4 — CID 171886378

IUPAC9H-fluoren-9-ylmethyl N-[4-(5,6-dichloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1cnc(Cl)c(Cl)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H22Cl2N2O4/c25-20-11-14(12-28-23(20)26)22(30)21(29)9-10-27-24(31)32-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,11-12,19,21-22,29-30H,9-10,13H2,(H,27,31)
InChIKeyJVAVVEZEMVFKHG-UHFFFAOYSA-N
MW473.36 g/mol
LogP4.71
Rot. Bonds7

About 9H-fluoren-9-ylmethyl N-[4-(5,6-dichloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(5,6-dichloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171886378) has the molecular formula C24H22Cl2N2O4 and a molecular weight of 473.36 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(5,6-dichloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(5,6-dichloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171886378
Molecular FormulaC24H22Cl2N2O4
Molecular Weight473.36 g/mol
Exact Mass472.10
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(5,6-dichloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1cnc(Cl)c(Cl)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H22Cl2N2O4/c25-20-11-14(12-28-23(20)26)22(30)21(29)9-10-27-24(31)32-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,11-12,19,21-22,29-30H,9-10,13H2,(H,27,31)
InChIKeyJVAVVEZEMVFKHG-UHFFFAOYSA-N
XLogP4.71
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.36
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(3,4,5-trichlorophenyl)butyl]carbamate
CID 171886456
9H-fluoren-9-ylmethyl N-[4-(3,5-dichloro-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886457
methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]pyrimidine-2-carboxylate
CID 171887008
9H-fluoren-9-ylmethyl N-[4-(3-chloro-4-cyanophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886661
9H-fluoren-9-ylmethyl N-[4-(5-cyano-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171886285
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(4-propan-2-ylphenyl)butyl]carbamate
CID 171886469
9H-fluoren-9-ylmethyl N-(3,4-dihydroxy-4-naphthalen-2-ylbutyl)carbamate
CID 171886819
5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzene-1,3-dicarboxylic acid
CID 171887482
9H-fluoren-9-ylmethyl N-[4-(6-cyano-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171887356
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(4-methylphenyl)butyl]carbamate
CID 171886058
9H-fluoren-9-ylmethyl N-[4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutyl]carbamate
CID 171886431
9H-fluoren-9-ylmethyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886334

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(5,6-dichloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(5,6-dichloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate (CID 171886378) is 9H-fluoren-9-ylmethyl N-[4-(5,6-dichloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(5,6-dichloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(5,6-dichloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate is O=C(NCCC(O)C(O)c1cnc(Cl)c(Cl)c1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(5,6-dichloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is JVAVVEZEMVFKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N2O4/c25-20-11-14(12-28-23(20)26)22(30)21(29)9-10-27-24(31)32-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,11-12,19,21-22,29-30H,9-10,13H2,(H,27,31).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(5,6-dichloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(5,6-dichloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 473.36 g/mol, XLogP of 4.71, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(5,6-dichloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171886378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).