9H-fluoren-9-ylmethyl N-[4-(3-chloro-2,4-difluorophenyl)-3,4-dihydroxybutyl]carbamate

C25H22ClF2NO4 — CID 171886453

IUPAC9H-fluoren-9-ylmethyl N-[4-(3-chloro-2,4-difluorophenyl)-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1ccc(F)c(Cl)c1F)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22ClF2NO4/c26-22-20(27)10-9-18(23(22)28)24(31)21(30)11-12-29-25(32)33-13-19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-10,19,21,24,30-31H,11-13H2,(H,29,32)
InChIKeyMVBHWDYHANBRGC-UHFFFAOYSA-N
MW473.90 g/mol
LogP4.94
Rot. Bonds7

About 9H-fluoren-9-ylmethyl N-[4-(3-chloro-2,4-difluorophenyl)-3,4-dihydroxybutyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(3-chloro-2,4-difluorophenyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171886453) has the molecular formula C25H22ClF2NO4 and a molecular weight of 473.90 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(3-chloro-2,4-difluorophenyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(3-chloro-2,4-difluorophenyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171886453
Molecular FormulaC25H22ClF2NO4
Molecular Weight473.90 g/mol
Exact Mass473.12
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(3-chloro-2,4-difluorophenyl)-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1ccc(F)c(Cl)c1F)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22ClF2NO4/c26-22-20(27)10-9-18(23(22)28)24(31)21(30)11-12-29-25(32)33-13-19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-10,19,21,24,30-31H,11-13H2,(H,29,32)
InChIKeyMVBHWDYHANBRGC-UHFFFAOYSA-N
XLogP4.94
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.90
LogP ≤ 54.94
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-(2-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886050
9H-fluoren-9-ylmethyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886334
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(2,4,5-trifluorophenyl)butyl]carbamate
CID 171886450
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2-fluorobenzoic acid
CID 171886901
9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886199
9H-fluoren-9-ylmethyl N-[4-(3,5-dichloro-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886457
9H-fluoren-9-ylmethyl N-[4-(2,6-difluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171886389
9H-fluoren-9-ylmethyl N-[3-(2,5-dichloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833989
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(3,4,5-trichlorophenyl)butyl]carbamate
CID 171886456
2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-3-fluorophenyl]acetic acid
CID 171887173
9H-fluoren-9-ylmethyl N-[4-(5-chloro-3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886891
9H-fluoren-9-ylmethyl N-[4-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171887545

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(3-chloro-2,4-difluorophenyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(3-chloro-2,4-difluorophenyl)-3,4-dihydroxybutyl]carbamate (CID 171886453) is 9H-fluoren-9-ylmethyl N-[4-(3-chloro-2,4-difluorophenyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(3-chloro-2,4-difluorophenyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(3-chloro-2,4-difluorophenyl)-3,4-dihydroxybutyl]carbamate is O=C(NCCC(O)C(O)c1ccc(F)c(Cl)c1F)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(3-chloro-2,4-difluorophenyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is MVBHWDYHANBRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF2NO4/c26-22-20(27)10-9-18(23(22)28)24(31)21(30)11-12-29-25(32)33-13-19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-10,19,21,24,30-31H,11-13H2,(H,29,32).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(3-chloro-2,4-difluorophenyl)-3,4-dihydroxybutyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(3-chloro-2,4-difluorophenyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 473.90 g/mol, XLogP of 4.94, 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-[4-(3-chloro-2,4-difluorophenyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171886453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).