[4-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]methyl 2,3-dihydropyrrole-1-carboxylate

C26H25FNO6P — CID 139543439

IUPAC[4-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]methyl 2,3-dihydropyrrole-1-carboxylate
SMILESO=C(OCc1ccc(OP(=O)(OCc2ccccc2)OCc2ccccc2)c(F)c1)N1C=CCC1
InChIInChI=1S/C26H25FNO6P/c27-24-17-23(18-31-26(29)28-15-7-8-16-28)13-14-25(24)34-35(30,32-19-21-9-3-1-4-10-21)33-20-22-11-5-2-6-12-22/h1-7,9-15,17H,8,16,18-20H2
InChIKeyMCZLRQIFQOSECD-UHFFFAOYSA-N
MW497.46 g/mol
LogP6.60
Rot. Bonds10

About [4-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]methyl 2,3-dihydropyrrole-1-carboxylate

[4-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]methyl 2,3-dihydropyrrole-1-carboxylate (PubChem CID 139543439) has the molecular formula C26H25FNO6P and a molecular weight of 497.46 g/mol. Its IUPAC name is [4-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]methyl 2,3-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Name[4-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]methyl 2,3-dihydropyrrole-1-carboxylate
PubChem CID139543439
Molecular FormulaC26H25FNO6P
Molecular Weight497.46 g/mol
Exact Mass497.14
IUPAC Name[4-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]methyl 2,3-dihydropyrrole-1-carboxylate
SMILESO=C(OCc1ccc(OP(=O)(OCc2ccccc2)OCc2ccccc2)c(F)c1)N1C=CCC1
InChIInChI=1S/C26H25FNO6P/c27-24-17-23(18-31-26(29)28-15-7-8-16-28)13-14-25(24)34-35(30,32-19-21-9-3-1-4-10-21)33-20-22-11-5-2-6-12-22/h1-7,9-15,17H,8,16,18-20H2
InChIKeyMCZLRQIFQOSECD-UHFFFAOYSA-N
XLogP6.60
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.46
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3,4-dihydro-2H-pyridine-1-carboxylate
CID 15637681
benzyl 2H-azete-1-carboxylate
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CID 122423546
(3-fluoro-4-methoxyphenyl)methyl 4-phenylmethoxybenzoate
CID 7221984
benzyl (3S)-3-hydroxy-3,4-dihydro-2H-pyridine-1-carboxylate
CID 11031771
2-fluoro-4-phenylmethoxycarbonylbenzoic acid
CID 59295092
(2-fluoro-4-phenylmethoxycarbonylphenyl)boronic acid
CID 71742045
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 143937845
benzyl 4-[4-(2-aminoethyl)-2,6-difluorophenyl]piperazine-1-carboxylate
CID 164518048
benzyl 4-(4-fluoro-3-methylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110809156

Frequently Asked Questions

What is the IUPAC name of [4-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]methyl 2,3-dihydropyrrole-1-carboxylate?
The IUPAC name of [4-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]methyl 2,3-dihydropyrrole-1-carboxylate (CID 139543439) is [4-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]methyl 2,3-dihydropyrrole-1-carboxylate.
What is the SMILES notation for [4-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]methyl 2,3-dihydropyrrole-1-carboxylate?
The canonical SMILES for [4-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]methyl 2,3-dihydropyrrole-1-carboxylate is O=C(OCc1ccc(OP(=O)(OCc2ccccc2)OCc2ccccc2)c(F)c1)N1C=CCC1.
What is the InChIKey of [4-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]methyl 2,3-dihydropyrrole-1-carboxylate?
The InChIKey is MCZLRQIFQOSECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FNO6P/c27-24-17-23(18-31-26(29)28-15-7-8-16-28)13-14-25(24)34-35(30,32-19-21-9-3-1-4-10-21)33-20-22-11-5-2-6-12-22/h1-7,9-15,17H,8,16,18-20H2.
What are the key properties of [4-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]methyl 2,3-dihydropyrrole-1-carboxylate?
[4-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]methyl 2,3-dihydropyrrole-1-carboxylate has a molecular weight of 497.46 g/mol, XLogP of 6.60, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bis(phenylmethoxy)phosphoryloxy-3-fluorophenyl]methyl 2,3-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 139543439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).