[[6-[4-(4-hydroxyphenyl)butyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid

C16H20NO5P — CID 22673506

IUPAC[[6-[4-(4-hydroxyphenyl)butyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid
SMILESO=C1C=CC(CCCCc2ccc(O)cc2)C(NP(=O)(O)O)=C1
InChIInChI=1S/C16H20NO5P/c18-14-8-5-12(6-9-14)3-1-2-4-13-7-10-15(19)11-16(13)17-23(20,21)22/h5-11,13,18H,1-4H2,(H3,17,20,21,22)
InChIKeyBDEORYCRPGNZGX-UHFFFAOYSA-N
MW337.31 g/mol
LogP2.43
Rot. Bonds7

About [[6-[4-(4-hydroxyphenyl)butyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid

[[6-[4-(4-hydroxyphenyl)butyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid (PubChem CID 22673506) has the molecular formula C16H20NO5P and a molecular weight of 337.31 g/mol. Its IUPAC name is [[6-[4-(4-hydroxyphenyl)butyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid.

Molecular Properties

Compound Name[[6-[4-(4-hydroxyphenyl)butyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid
PubChem CID22673506
Molecular FormulaC16H20NO5P
Molecular Weight337.31 g/mol
Exact Mass337.11
IUPAC Name[[6-[4-(4-hydroxyphenyl)butyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid
SMILESO=C1C=CC(CCCCc2ccc(O)cc2)C(NP(=O)(O)O)=C1
InChIInChI=1S/C16H20NO5P/c18-14-8-5-12(6-9-14)3-1-2-4-13-7-10-15(19)11-16(13)17-23(20,21)22/h5-11,13,18H,1-4H2,(H3,17,20,21,22)
InChIKeyBDEORYCRPGNZGX-UHFFFAOYSA-N
XLogP2.43
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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 [[6-[4-(4-hydroxyphenyl)butyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid?
The IUPAC name of [[6-[4-(4-hydroxyphenyl)butyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid (CID 22673506) is [[6-[4-(4-hydroxyphenyl)butyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid.
What is the SMILES notation for [[6-[4-(4-hydroxyphenyl)butyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid?
The canonical SMILES for [[6-[4-(4-hydroxyphenyl)butyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid is O=C1C=CC(CCCCc2ccc(O)cc2)C(NP(=O)(O)O)=C1.
What is the InChIKey of [[6-[4-(4-hydroxyphenyl)butyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid?
The InChIKey is BDEORYCRPGNZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20NO5P/c18-14-8-5-12(6-9-14)3-1-2-4-13-7-10-15(19)11-16(13)17-23(20,21)22/h5-11,13,18H,1-4H2,(H3,17,20,21,22).
What are the key properties of [[6-[4-(4-hydroxyphenyl)butyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid?
[[6-[4-(4-hydroxyphenyl)butyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid has a molecular weight of 337.31 g/mol, XLogP of 2.43, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-[4-(4-hydroxyphenyl)butyl]-3-oxocyclohexa-1,4-dien-1-yl]amino]phosphonic acid is sourced from PubChem (CID 22673506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).