6-[1-(4-dibutoxyphosphorylphenyl)prop-1-en-2-yl]-1,1,4,4-tetramethyl-2,3-dihydronaphthalene

C31H45O3P — CID 54268943

IUPAC6-[1-(4-dibutoxyphosphorylphenyl)prop-1-en-2-yl]-1,1,4,4-tetramethyl-2,3-dihydronaphthalene
SMILESCCCCOP(=O)(OCCCC)c1ccc(C=C(C)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C31H45O3P/c1-8-10-20-33-35(32,34-21-11-9-2)27-15-12-25(13-16-27)22-24(3)26-14-17-28-29(23-26)31(6,7)19-18-30(28,4)5/h12-17,22-23H,8-11,18-21H2,1-7H3
InChIKeyRIUCFRBVBGJTKH-UHFFFAOYSA-N
MW496.67 g/mol
LogP9.05
Rot. Bonds11

About 6-[1-(4-dibutoxyphosphorylphenyl)prop-1-en-2-yl]-1,1,4,4-tetramethyl-2,3-dihydronaphthalene

6-[1-(4-dibutoxyphosphorylphenyl)prop-1-en-2-yl]-1,1,4,4-tetramethyl-2,3-dihydronaphthalene (PubChem CID 54268943) has the molecular formula C31H45O3P and a molecular weight of 496.67 g/mol. Its IUPAC name is 6-[1-(4-dibutoxyphosphorylphenyl)prop-1-en-2-yl]-1,1,4,4-tetramethyl-2,3-dihydronaphthalene.

Molecular Properties

Compound Name6-[1-(4-dibutoxyphosphorylphenyl)prop-1-en-2-yl]-1,1,4,4-tetramethyl-2,3-dihydronaphthalene
PubChem CID54268943
Molecular FormulaC31H45O3P
Molecular Weight496.67 g/mol
Exact Mass496.31
IUPAC Name6-[1-(4-dibutoxyphosphorylphenyl)prop-1-en-2-yl]-1,1,4,4-tetramethyl-2,3-dihydronaphthalene
SMILESCCCCOP(=O)(OCCCC)c1ccc(C=C(C)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C31H45O3P/c1-8-10-20-33-35(32,34-21-11-9-2)27-15-12-25(13-16-27)22-24(3)26-14-17-28-29(23-26)31(6,7)19-18-30(28,4)5/h12-17,22-23H,8-11,18-21H2,1-7H3
InChIKeyRIUCFRBVBGJTKH-UHFFFAOYSA-N
XLogP9.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.67
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 6-[1-(4-dibutoxyphosphorylphenyl)prop-1-en-2-yl]-1,1,4,4-tetramethyl-2,3-dihydronaphthalene?
The IUPAC name of 6-[1-(4-dibutoxyphosphorylphenyl)prop-1-en-2-yl]-1,1,4,4-tetramethyl-2,3-dihydronaphthalene (CID 54268943) is 6-[1-(4-dibutoxyphosphorylphenyl)prop-1-en-2-yl]-1,1,4,4-tetramethyl-2,3-dihydronaphthalene.
What is the SMILES notation for 6-[1-(4-dibutoxyphosphorylphenyl)prop-1-en-2-yl]-1,1,4,4-tetramethyl-2,3-dihydronaphthalene?
The canonical SMILES for 6-[1-(4-dibutoxyphosphorylphenyl)prop-1-en-2-yl]-1,1,4,4-tetramethyl-2,3-dihydronaphthalene is CCCCOP(=O)(OCCCC)c1ccc(C=C(C)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1.
What is the InChIKey of 6-[1-(4-dibutoxyphosphorylphenyl)prop-1-en-2-yl]-1,1,4,4-tetramethyl-2,3-dihydronaphthalene?
The InChIKey is RIUCFRBVBGJTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45O3P/c1-8-10-20-33-35(32,34-21-11-9-2)27-15-12-25(13-16-27)22-24(3)26-14-17-28-29(23-26)31(6,7)19-18-30(28,4)5/h12-17,22-23H,8-11,18-21H2,1-7H3.
What are the key properties of 6-[1-(4-dibutoxyphosphorylphenyl)prop-1-en-2-yl]-1,1,4,4-tetramethyl-2,3-dihydronaphthalene?
6-[1-(4-dibutoxyphosphorylphenyl)prop-1-en-2-yl]-1,1,4,4-tetramethyl-2,3-dihydronaphthalene has a molecular weight of 496.67 g/mol, XLogP of 9.05, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-dibutoxyphosphorylphenyl)prop-1-en-2-yl]-1,1,4,4-tetramethyl-2,3-dihydronaphthalene is sourced from PubChem (CID 54268943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).