butan-2-yloxy-[1,1,1-trifluoro-5-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)pent-4-yn-2-yl]phosphinic acid

C24H27F3NO6P — CID 75529777

IUPACbutan-2-yloxy-[1,1,1-trifluoro-5-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)pent-4-yn-2-yl]phosphinic acid
SMILESCCC(C)OP(=O)(O)C(CC#Cc1ccc(OC)cc1)(NC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C24H27F3NO6P/c1-4-18(2)34-35(30,31)23(24(25,26)27,16-8-11-19-12-14-21(32-3)15-13-19)28-22(29)33-17-20-9-6-5-7-10-20/h5-7,9-10,12-15,18H,4,16-17H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyHSNDDJFOXFFRPJ-UHFFFAOYSA-N
MW513.45 g/mol
LogP5.62
Rot. Bonds9

About butan-2-yloxy-[1,1,1-trifluoro-5-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)pent-4-yn-2-yl]phosphinic acid

butan-2-yloxy-[1,1,1-trifluoro-5-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)pent-4-yn-2-yl]phosphinic acid (PubChem CID 75529777) has the molecular formula C24H27F3NO6P and a molecular weight of 513.45 g/mol. Its IUPAC name is butan-2-yloxy-[1,1,1-trifluoro-5-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)pent-4-yn-2-yl]phosphinic acid.

Molecular Properties

Compound Namebutan-2-yloxy-[1,1,1-trifluoro-5-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)pent-4-yn-2-yl]phosphinic acid
PubChem CID75529777
Molecular FormulaC24H27F3NO6P
Molecular Weight513.45 g/mol
Exact Mass513.15
IUPAC Namebutan-2-yloxy-[1,1,1-trifluoro-5-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)pent-4-yn-2-yl]phosphinic acid
SMILESCCC(C)OP(=O)(O)C(CC#Cc1ccc(OC)cc1)(NC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C24H27F3NO6P/c1-4-18(2)34-35(30,31)23(24(25,26)27,16-8-11-19-12-14-21(32-3)15-13-19)28-22(29)33-17-20-9-6-5-7-10-20/h5-7,9-10,12-15,18H,4,16-17H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyHSNDDJFOXFFRPJ-UHFFFAOYSA-N
XLogP5.62
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.45
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-2-diethoxyphosphoryl-1,1,1-trifluoro-4-phenylbut-3-yn-2-yl]carbamate
CID 139124709
methyl 5-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-4-ynoate
CID 45378628
ethyl 4-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-ynoate
CID 102100118
benzyl N-[(2R,4R)-2,4-dihydroxy-3-methylpentan-3-yl]carbamate
CID 139247228
benzyl N-[(2R,3R)-2-hydroxy-3-(4-methoxyphenoxy)-2-methylbutyl]carbamate
CID 139247207
methyl (2S)-3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate
CID 102354501
benzyl N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxohexan-3-yl]carbamate
CID 57158753
methoxy-[2,2,2-trifluoro-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 11824259
(4-methoxyphenyl)methyl N-(1-cyano-1-phenylethyl)carbamate
CID 57179451
benzyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
CID 3073004
(4-methoxyphenyl)methyl 2-phenylsulfanylbutanoate
CID 15953553
(4-methoxyphenyl)methyl N-(2-phenylethyl)carbamate
CID 59492005

Frequently Asked Questions

What is the IUPAC name of butan-2-yloxy-[1,1,1-trifluoro-5-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)pent-4-yn-2-yl]phosphinic acid?
The IUPAC name of butan-2-yloxy-[1,1,1-trifluoro-5-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)pent-4-yn-2-yl]phosphinic acid (CID 75529777) is butan-2-yloxy-[1,1,1-trifluoro-5-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)pent-4-yn-2-yl]phosphinic acid.
What is the SMILES notation for butan-2-yloxy-[1,1,1-trifluoro-5-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)pent-4-yn-2-yl]phosphinic acid?
The canonical SMILES for butan-2-yloxy-[1,1,1-trifluoro-5-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)pent-4-yn-2-yl]phosphinic acid is CCC(C)OP(=O)(O)C(CC#Cc1ccc(OC)cc1)(NC(=O)OCc1ccccc1)C(F)(F)F.
What is the InChIKey of butan-2-yloxy-[1,1,1-trifluoro-5-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)pent-4-yn-2-yl]phosphinic acid?
The InChIKey is HSNDDJFOXFFRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3NO6P/c1-4-18(2)34-35(30,31)23(24(25,26)27,16-8-11-19-12-14-21(32-3)15-13-19)28-22(29)33-17-20-9-6-5-7-10-20/h5-7,9-10,12-15,18H,4,16-17H2,1-3H3,(H,28,29)(H,30,31).
What are the key properties of butan-2-yloxy-[1,1,1-trifluoro-5-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)pent-4-yn-2-yl]phosphinic acid?
butan-2-yloxy-[1,1,1-trifluoro-5-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)pent-4-yn-2-yl]phosphinic acid has a molecular weight of 513.45 g/mol, XLogP of 5.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yloxy-[1,1,1-trifluoro-5-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)pent-4-yn-2-yl]phosphinic acid is sourced from PubChem (CID 75529777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).