methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2,6-difluorobenzoate

C27H25F2NO6 — CID 171887497

IUPACmethyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2,6-difluorobenzoate
SMILESCOC(=O)c1c(F)cc(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1F
InChIInChI=1S/C27H25F2NO6/c1-35-26(33)24-21(28)12-15(13-22(24)29)25(32)23(31)10-11-30-27(34)36-14-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20/h2-9,12-13,20,23,25,31-32H,10-11,14H2,1H3,(H,30,34)
InChIKeyIPGFPDQMUUEDKH-UHFFFAOYSA-N
MW497.49 g/mol
LogP4.07
Rot. Bonds8

About methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2,6-difluorobenzoate

methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2,6-difluorobenzoate (PubChem CID 171887497) has the molecular formula C27H25F2NO6 and a molecular weight of 497.49 g/mol. Its IUPAC name is methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2,6-difluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2,6-difluorobenzoate
PubChem CID171887497
Molecular FormulaC27H25F2NO6
Molecular Weight497.49 g/mol
Exact Mass497.16
IUPAC Namemethyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2,6-difluorobenzoate
SMILESCOC(=O)c1c(F)cc(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1F
InChIInChI=1S/C27H25F2NO6/c1-35-26(33)24-21(28)12-15(13-22(24)29)25(32)23(31)10-11-30-27(34)36-14-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20/h2-9,12-13,20,23,25,31-32H,10-11,14H2,1H3,(H,30,34)
InChIKeyIPGFPDQMUUEDKH-UHFFFAOYSA-N
XLogP4.07
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.49
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2,6-difluorobenzoate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(4-cyano-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887054
9H-fluoren-9-ylmethyl N-[4-(3,5-dichloro-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886457
9H-fluoren-9-ylmethyl N-[4-(3,5-dimethoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886928
methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]pyrimidine-2-carboxylate
CID 171887008
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2-hydroxybenzoate
CID 171887245
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(3,4,5-trichlorophenyl)butyl]carbamate
CID 171886456
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-(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-[3,4-dihydroxy-4-(4-methylphenyl)butyl]carbamate
CID 171886058
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(4-propan-2-ylphenyl)butyl]carbamate
CID 171886469
9H-fluoren-9-ylmethyl N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171887514

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2,6-difluorobenzoate?
The IUPAC name of methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2,6-difluorobenzoate (CID 171887497) is methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2,6-difluorobenzoate.
What is the SMILES notation for methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2,6-difluorobenzoate?
The canonical SMILES for methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2,6-difluorobenzoate is COC(=O)c1c(F)cc(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1F.
What is the InChIKey of methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2,6-difluorobenzoate?
The InChIKey is IPGFPDQMUUEDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2NO6/c1-35-26(33)24-21(28)12-15(13-22(24)29)25(32)23(31)10-11-30-27(34)36-14-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20/h2-9,12-13,20,23,25,31-32H,10-11,14H2,1H3,(H,30,34).
What are the key properties of methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2,6-difluorobenzoate?
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2,6-difluorobenzoate has a molecular weight of 497.49 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2,6-difluorobenzoate is sourced from PubChem (CID 171887497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).