[1-chloro-3-(hexadecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid

C34H49ClF3N2O6P — CID 76618149

IUPAC[1-chloro-3-(hexadecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid
SMILESCCCCCCCCCCCCCCCC(=O)NC(C=C(Cl)P(=O)(O)O)Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1
InChIInChI=1S/C34H49ClF3N2O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-33(41)40-28(24-32(35)47(42,43)44)22-27-16-18-30(19-17-27)45-25-29-23-31(20-21-39-29)46-26-34(36,37)38/h16-21,23-24,28H,2-15,22,25-26H2,1H3,(H,40,41)(H2,42,43,44)
InChIKeyVXYVBYHZTCLHPV-UHFFFAOYSA-N
MW705.20 g/mol
LogP9.37
Rot. Bonds24

About [1-chloro-3-(hexadecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid

[1-chloro-3-(hexadecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid (PubChem CID 76618149) has the molecular formula C34H49ClF3N2O6P and a molecular weight of 705.20 g/mol. Its IUPAC name is [1-chloro-3-(hexadecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid.

Molecular Properties

Compound Name[1-chloro-3-(hexadecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid
PubChem CID76618149
Molecular FormulaC34H49ClF3N2O6P
Molecular Weight705.20 g/mol
Exact Mass704.30
IUPAC Name[1-chloro-3-(hexadecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid
SMILESCCCCCCCCCCCCCCCC(=O)NC(C=C(Cl)P(=O)(O)O)Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1
InChIInChI=1S/C34H49ClF3N2O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-33(41)40-28(24-32(35)47(42,43)44)22-27-16-18-30(19-17-27)45-25-29-23-31(20-21-39-29)46-26-34(36,37)38/h16-21,23-24,28H,2-15,22,25-26H2,1H3,(H,40,41)(H2,42,43,44)
InChIKeyVXYVBYHZTCLHPV-UHFFFAOYSA-N
XLogP9.37
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.20
LogP ≤ 59.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-chloro-3-(hexadecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid?
The IUPAC name of [1-chloro-3-(hexadecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid (CID 76618149) is [1-chloro-3-(hexadecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid.
What is the SMILES notation for [1-chloro-3-(hexadecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid?
The canonical SMILES for [1-chloro-3-(hexadecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid is CCCCCCCCCCCCCCCC(=O)NC(C=C(Cl)P(=O)(O)O)Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1.
What is the InChIKey of [1-chloro-3-(hexadecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid?
The InChIKey is VXYVBYHZTCLHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49ClF3N2O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-33(41)40-28(24-32(35)47(42,43)44)22-27-16-18-30(19-17-27)45-25-29-23-31(20-21-39-29)46-26-34(36,37)38/h16-21,23-24,28H,2-15,22,25-26H2,1H3,(H,40,41)(H2,42,43,44).
What are the key properties of [1-chloro-3-(hexadecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid?
[1-chloro-3-(hexadecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid has a molecular weight of 705.20 g/mol, XLogP of 9.37, 24 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-chloro-3-(hexadecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid is sourced from PubChem (CID 76618149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).