[4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]phosphonic acid

C22H27O3P — CID 70356504

IUPAC[4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]phosphonic acid
SMILESCC1(C)CCC(C)(C)c2cc(/C=C/c3ccc(P(=O)(O)O)cc3)ccc21
InChIInChI=1S/C22H27O3P/c1-21(2)13-14-22(3,4)20-15-17(9-12-19(20)21)6-5-16-7-10-18(11-8-16)26(23,24)25/h5-12,15H,13-14H2,1-4H3,(H2,23,24,25)/b6-5+
InChIKeyAKUJMYGFRAJGHK-AATRIKPKSA-N
MW370.43 g/mol
LogP5.01
Rot. Bonds3

About [4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]phosphonic acid

[4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]phosphonic acid (PubChem CID 70356504) has the molecular formula C22H27O3P and a molecular weight of 370.43 g/mol. Its IUPAC name is [4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]phosphonic acid.

Molecular Properties

Compound Name[4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]phosphonic acid
PubChem CID70356504
Molecular FormulaC22H27O3P
Molecular Weight370.43 g/mol
Exact Mass370.17
IUPAC Name[4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]phosphonic acid
SMILESCC1(C)CCC(C)(C)c2cc(/C=C/c3ccc(P(=O)(O)O)cc3)ccc21
InChIInChI=1S/C22H27O3P/c1-21(2)13-14-22(3,4)20-15-17(9-12-19(20)21)6-5-16-7-10-18(11-8-16)26(23,24)25/h5-12,15H,13-14H2,1-4H3,(H2,23,24,25)/b6-5+
InChIKeyAKUJMYGFRAJGHK-AATRIKPKSA-N
XLogP5.01
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.43
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]phosphonic acid?
The IUPAC name of [4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]phosphonic acid (CID 70356504) is [4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]phosphonic acid.
What is the SMILES notation for [4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]phosphonic acid?
The canonical SMILES for [4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]phosphonic acid is CC1(C)CCC(C)(C)c2cc(/C=C/c3ccc(P(=O)(O)O)cc3)ccc21.
What is the InChIKey of [4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]phosphonic acid?
The InChIKey is AKUJMYGFRAJGHK-AATRIKPKSA-N. The full InChI is InChI=1S/C22H27O3P/c1-21(2)13-14-22(3,4)20-15-17(9-12-19(20)21)6-5-16-7-10-18(11-8-16)26(23,24)25/h5-12,15H,13-14H2,1-4H3,(H2,23,24,25)/b6-5+.
What are the key properties of [4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]phosphonic acid?
[4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]phosphonic acid has a molecular weight of 370.43 g/mol, XLogP of 5.01, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]phosphonic acid is sourced from PubChem (CID 70356504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).