4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-hydroxyphosphoryl]oxymethyl]benzoic acid

C25H24NO8P — CID 71011165

IUPAC4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-hydroxyphosphoryl]oxymethyl]benzoic acid
SMILESO=C(NCCOP(=O)(O)OCc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H24NO8P/c27-24(28)18-11-9-17(10-12-18)15-34-35(30,31)33-14-13-26-25(29)32-16-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,23H,13-16H2,(H,26,29)(H,27,28)(H,30,31)
InChIKeyOHNRCBDCMBSFHY-UHFFFAOYSA-N
MW497.44 g/mol
LogP4.56
Rot. Bonds10

About 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-hydroxyphosphoryl]oxymethyl]benzoic acid

4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-hydroxyphosphoryl]oxymethyl]benzoic acid (PubChem CID 71011165) has the molecular formula C25H24NO8P and a molecular weight of 497.44 g/mol. Its IUPAC name is 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-hydroxyphosphoryl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-hydroxyphosphoryl]oxymethyl]benzoic acid
PubChem CID71011165
Molecular FormulaC25H24NO8P
Molecular Weight497.44 g/mol
Exact Mass497.12
IUPAC Name4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-hydroxyphosphoryl]oxymethyl]benzoic acid
SMILESO=C(NCCOP(=O)(O)OCc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H24NO8P/c27-24(28)18-11-9-17(10-12-18)15-34-35(30,31)33-14-13-26-25(29)32-16-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,23H,13-16H2,(H,26,29)(H,27,28)(H,30,31)
InChIKeyOHNRCBDCMBSFHY-UHFFFAOYSA-N
XLogP4.56
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.44
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 171617165
(9H-fluoren-9-ylmethoxycarbonylamino)methyl-[(4-nitrophenyl)methoxy]phosphinic acid
CID 15339931
9H-fluoren-9-ylmethyl N-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 167387335
9H-fluoren-9-ylmethyl N-[2-(2-aminoethoxy)ethyl]carbamate;hydrochloride
CID 2756222
9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154803547
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[hydroxy(phenylmethoxy)phosphoryl]oxybutanoic acid
CID 92754200
4-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxopropyl]amino]benzoic acid
CID 66966516
9H-fluoren-9-ylmethyl N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]carbamate;hydrochloride
CID 11648094
9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 134528524
9H-fluoren-9-ylmethyl N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamate
CID 17039577
9H-fluoren-9-ylmethyl N-(2-propoxyethyl)carbamate
CID 23569178
9H-fluoren-9-ylmethyl N-(8-hydroxyoctyl)carbamate
CID 86066146

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-hydroxyphosphoryl]oxymethyl]benzoic acid?
The IUPAC name of 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-hydroxyphosphoryl]oxymethyl]benzoic acid (CID 71011165) is 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-hydroxyphosphoryl]oxymethyl]benzoic acid.
What is the SMILES notation for 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-hydroxyphosphoryl]oxymethyl]benzoic acid?
The canonical SMILES for 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-hydroxyphosphoryl]oxymethyl]benzoic acid is O=C(NCCOP(=O)(O)OCc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-hydroxyphosphoryl]oxymethyl]benzoic acid?
The InChIKey is OHNRCBDCMBSFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24NO8P/c27-24(28)18-11-9-17(10-12-18)15-34-35(30,31)33-14-13-26-25(29)32-16-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,23H,13-16H2,(H,26,29)(H,27,28)(H,30,31).
What are the key properties of 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-hydroxyphosphoryl]oxymethyl]benzoic acid?
4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-hydroxyphosphoryl]oxymethyl]benzoic acid has a molecular weight of 497.44 g/mol, XLogP of 4.56, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-hydroxyphosphoryl]oxymethyl]benzoic acid is sourced from PubChem (CID 71011165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).