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

C26H26BrNO5 — CID 171887754

IUPAC9H-fluoren-9-ylmethyl N-[4-(4-bromo-2-methoxyphenyl)-3,4-dihydroxybutyl]carbamate
SMILESCOc1cc(Br)ccc1C(O)C(O)CCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H26BrNO5/c1-32-24-14-16(27)10-11-21(24)25(30)23(29)12-13-28-26(31)33-15-22-19-8-4-2-6-17(19)18-7-3-5-9-20(18)22/h2-11,14,22-23,25,29-30H,12-13,15H2,1H3,(H,28,31)
InChIKeyQZRJQOYYYZMPHN-UHFFFAOYSA-N
MW512.40 g/mol
LogP4.78
Rot. Bonds8

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

9H-fluoren-9-ylmethyl N-[4-(4-bromo-2-methoxyphenyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171887754) has the molecular formula C26H26BrNO5 and a molecular weight of 512.40 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(4-bromo-2-methoxyphenyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(4-bromo-2-methoxyphenyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171887754
Molecular FormulaC26H26BrNO5
Molecular Weight512.40 g/mol
Exact Mass511.10
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(4-bromo-2-methoxyphenyl)-3,4-dihydroxybutyl]carbamate
SMILESCOc1cc(Br)ccc1C(O)C(O)CCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H26BrNO5/c1-32-24-14-16(27)10-11-21(24)25(30)23(29)12-13-28-26(31)33-15-22-19-8-4-2-6-17(19)18-7-3-5-9-20(18)22/h2-11,14,22-23,25,29-30H,12-13,15H2,1H3,(H,28,31)
InChIKeyQZRJQOYYYZMPHN-UHFFFAOYSA-N
XLogP4.78
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.40
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887700
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(2-hydroxy-3-methoxyphenyl)butyl]carbamate
CID 171886502
9H-fluoren-9-ylmethyl N-[4-(2-ethoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886565
9H-fluoren-9-ylmethyl N-[4-(2-formyl-5-hydroxy-4-methoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887233
9H-fluoren-9-ylmethyl N-[3-(4-chloro-2-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170834066
9H-fluoren-9-ylmethyl N-[4-(4-amino-2,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886687
9H-fluoren-9-ylmethyl N-[4-(3,5-dimethoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886928
4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-3-methoxybenzoic acid
CID 170834777
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(2,4,5-trifluorophenyl)butyl]carbamate
CID 171886450
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-methylthiophen-3-yl)butyl]carbamate
CID 171886024

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(4-bromo-2-methoxyphenyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(4-bromo-2-methoxyphenyl)-3,4-dihydroxybutyl]carbamate (CID 171887754) is 9H-fluoren-9-ylmethyl N-[4-(4-bromo-2-methoxyphenyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(4-bromo-2-methoxyphenyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(4-bromo-2-methoxyphenyl)-3,4-dihydroxybutyl]carbamate is COc1cc(Br)ccc1C(O)C(O)CCNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(4-bromo-2-methoxyphenyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is QZRJQOYYYZMPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrNO5/c1-32-24-14-16(27)10-11-21(24)25(30)23(29)12-13-28-26(31)33-15-22-19-8-4-2-6-17(19)18-7-3-5-9-20(18)22/h2-11,14,22-23,25,29-30H,12-13,15H2,1H3,(H,28,31).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(4-bromo-2-methoxyphenyl)-3,4-dihydroxybutyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(4-bromo-2-methoxyphenyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 512.40 g/mol, XLogP of 4.78, 8 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-(4-bromo-2-methoxyphenyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171887754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).