3-[[4-[5-(3-chlorophenyl)pentoxy]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid

C25H31ClNO5P — CID 71599734

IUPAC3-[[4-[5-(3-chlorophenyl)pentoxy]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(OCCCCCc2cccc(Cl)c2)c(-c2ccco2)c1
InChIInChI=1S/C25H31ClNO5P/c26-22-9-4-8-20(17-22)7-2-1-3-14-31-25-12-11-21(18-23(25)24-10-5-15-32-24)19-27-13-6-16-33(28,29)30/h4-5,8-12,15,17-18,27H,1-3,6-7,13-14,16,19H2,(H2,28,29,30)
InChIKeyKHQKHOYZEVSYQE-UHFFFAOYSA-N
MW491.95 g/mol
LogP6.05
Rot. Bonds14

About 3-[[4-[5-(3-chlorophenyl)pentoxy]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid

3-[[4-[5-(3-chlorophenyl)pentoxy]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid (PubChem CID 71599734) has the molecular formula C25H31ClNO5P and a molecular weight of 491.95 g/mol. Its IUPAC name is 3-[[4-[5-(3-chlorophenyl)pentoxy]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[4-[5-(3-chlorophenyl)pentoxy]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid
PubChem CID71599734
Molecular FormulaC25H31ClNO5P
Molecular Weight491.95 g/mol
Exact Mass491.16
IUPAC Name3-[[4-[5-(3-chlorophenyl)pentoxy]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(OCCCCCc2cccc(Cl)c2)c(-c2ccco2)c1
InChIInChI=1S/C25H31ClNO5P/c26-22-9-4-8-20(17-22)7-2-1-3-14-31-25-12-11-21(18-23(25)24-10-5-15-32-24)19-27-13-6-16-33(28,29)30/h4-5,8-12,15,17-18,27H,1-3,6-7,13-14,16,19H2,(H2,28,29,30)
InChIKeyKHQKHOYZEVSYQE-UHFFFAOYSA-N
XLogP6.05
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.95
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3-[[4-[5-(3-chlorophenyl)pentoxy]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[4-[5-(3-chlorophenyl)pentoxy]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid (CID 71599734) is 3-[[4-[5-(3-chlorophenyl)pentoxy]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[4-[5-(3-chlorophenyl)pentoxy]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[4-[5-(3-chlorophenyl)pentoxy]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1ccc(OCCCCCc2cccc(Cl)c2)c(-c2ccco2)c1.
What is the InChIKey of 3-[[4-[5-(3-chlorophenyl)pentoxy]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid?
The InChIKey is KHQKHOYZEVSYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClNO5P/c26-22-9-4-8-20(17-22)7-2-1-3-14-31-25-12-11-21(18-23(25)24-10-5-15-32-24)19-27-13-6-16-33(28,29)30/h4-5,8-12,15,17-18,27H,1-3,6-7,13-14,16,19H2,(H2,28,29,30).
What are the key properties of 3-[[4-[5-(3-chlorophenyl)pentoxy]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid?
3-[[4-[5-(3-chlorophenyl)pentoxy]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid has a molecular weight of 491.95 g/mol, XLogP of 6.05, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-(3-chlorophenyl)pentoxy]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 71599734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).