9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(3,4,5-trichlorophenyl)butyl]carbamate

C25H22Cl3NO4 — CID 171886456

IUPAC9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(3,4,5-trichlorophenyl)butyl]carbamate
SMILESO=C(NCCC(O)C(O)c1cc(Cl)c(Cl)c(Cl)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22Cl3NO4/c26-20-11-14(12-21(27)23(20)28)24(31)22(30)9-10-29-25(32)33-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,11-12,19,22,24,30-31H,9-10,13H2,(H,29,32)
InChIKeyQVJCIIQFFYGFMI-UHFFFAOYSA-N
MW506.81 g/mol
LogP5.97
Rot. Bonds7

About 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(3,4,5-trichlorophenyl)butyl]carbamate

9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(3,4,5-trichlorophenyl)butyl]carbamate (PubChem CID 171886456) has the molecular formula C25H22Cl3NO4 and a molecular weight of 506.81 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(3,4,5-trichlorophenyl)butyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(3,4,5-trichlorophenyl)butyl]carbamate
PubChem CID171886456
Molecular FormulaC25H22Cl3NO4
Molecular Weight506.81 g/mol
Exact Mass505.06
IUPAC Name9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(3,4,5-trichlorophenyl)butyl]carbamate
SMILESO=C(NCCC(O)C(O)c1cc(Cl)c(Cl)c(Cl)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22Cl3NO4/c26-20-11-14(12-21(27)23(20)28)24(31)22(30)9-10-29-25(32)33-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,11-12,19,22,24,30-31H,9-10,13H2,(H,29,32)
InChIKeyQVJCIIQFFYGFMI-UHFFFAOYSA-N
XLogP5.97
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.81
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(3,5-dichloro-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886457
9H-fluoren-9-ylmethyl N-[4-(5,6-dichloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171886378
9H-fluoren-9-ylmethyl N-[4-(3-chloro-4-cyanophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886661
5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzene-1,3-dicarboxylic acid
CID 171887482
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(4-propan-2-ylphenyl)butyl]carbamate
CID 171886469
9H-fluoren-9-ylmethyl N-[4-(3,5-dimethoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886928
9H-fluoren-9-ylmethyl N-(3,4-dihydroxy-4-naphthalen-2-ylbutyl)carbamate
CID 171886819
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(4-methylphenyl)butyl]carbamate
CID 171886058
9H-fluoren-9-ylmethyl N-[4-(4-cyano-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887054
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2,6-difluorobenzoate
CID 171887497
9H-fluoren-9-ylmethyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886334
9H-fluoren-9-ylmethyl N-[4-(3-formylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886253

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(3,4,5-trichlorophenyl)butyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(3,4,5-trichlorophenyl)butyl]carbamate (CID 171886456) is 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(3,4,5-trichlorophenyl)butyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(3,4,5-trichlorophenyl)butyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(3,4,5-trichlorophenyl)butyl]carbamate is O=C(NCCC(O)C(O)c1cc(Cl)c(Cl)c(Cl)c1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(3,4,5-trichlorophenyl)butyl]carbamate?
The InChIKey is QVJCIIQFFYGFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl3NO4/c26-20-11-14(12-21(27)23(20)28)24(31)22(30)9-10-29-25(32)33-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,11-12,19,22,24,30-31H,9-10,13H2,(H,29,32).
What are the key properties of 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(3,4,5-trichlorophenyl)butyl]carbamate?
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(3,4,5-trichlorophenyl)butyl]carbamate has a molecular weight of 506.81 g/mol, XLogP of 5.97, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(3,4,5-trichlorophenyl)butyl]carbamate is sourced from PubChem (CID 171886456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).