[3-amino-5-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-3-methylpentyl]phosphonic acid

C21H28NO7P — CID 23031318

IUPAC[3-amino-5-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-3-methylpentyl]phosphonic acid
SMILESCOc1ccc(OCC#Cc2ccc(CCC(C)(N)CCP(=O)(O)O)o2)cc1OC
InChIInChI=1S/C21H28NO7P/c1-21(22,12-14-30(23,24)25)11-10-17-7-6-16(29-17)5-4-13-28-18-8-9-19(26-2)20(15-18)27-3/h6-9,15H,10-14,22H2,1-3H3,(H2,23,24,25)
InChIKeyXUPZPOOGFHYZFI-UHFFFAOYSA-N
MW437.43 g/mol
LogP2.95
Rot. Bonds10

About [3-amino-5-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-3-methylpentyl]phosphonic acid

[3-amino-5-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-3-methylpentyl]phosphonic acid (PubChem CID 23031318) has the molecular formula C21H28NO7P and a molecular weight of 437.43 g/mol. Its IUPAC name is [3-amino-5-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-3-methylpentyl]phosphonic acid.

Molecular Properties

Compound Name[3-amino-5-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-3-methylpentyl]phosphonic acid
PubChem CID23031318
Molecular FormulaC21H28NO7P
Molecular Weight437.43 g/mol
Exact Mass437.16
IUPAC Name[3-amino-5-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-3-methylpentyl]phosphonic acid
SMILESCOc1ccc(OCC#Cc2ccc(CCC(C)(N)CCP(=O)(O)O)o2)cc1OC
InChIInChI=1S/C21H28NO7P/c1-21(22,12-14-30(23,24)25)11-10-17-7-6-16(29-17)5-4-13-28-18-8-9-19(26-2)20(15-18)27-3/h6-9,15H,10-14,22H2,1-3H3,(H2,23,24,25)
InChIKeyXUPZPOOGFHYZFI-UHFFFAOYSA-N
XLogP2.95
TPSA124.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-amino-5-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-3-methylpentyl]phosphonic acid?
The IUPAC name of [3-amino-5-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-3-methylpentyl]phosphonic acid (CID 23031318) is [3-amino-5-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-3-methylpentyl]phosphonic acid.
What is the SMILES notation for [3-amino-5-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-3-methylpentyl]phosphonic acid?
The canonical SMILES for [3-amino-5-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-3-methylpentyl]phosphonic acid is COc1ccc(OCC#Cc2ccc(CCC(C)(N)CCP(=O)(O)O)o2)cc1OC.
What is the InChIKey of [3-amino-5-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-3-methylpentyl]phosphonic acid?
The InChIKey is XUPZPOOGFHYZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28NO7P/c1-21(22,12-14-30(23,24)25)11-10-17-7-6-16(29-17)5-4-13-28-18-8-9-19(26-2)20(15-18)27-3/h6-9,15H,10-14,22H2,1-3H3,(H2,23,24,25).
What are the key properties of [3-amino-5-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-3-methylpentyl]phosphonic acid?
[3-amino-5-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-3-methylpentyl]phosphonic acid has a molecular weight of 437.43 g/mol, XLogP of 2.95, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-3-methylpentyl]phosphonic acid is sourced from PubChem (CID 23031318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).