4-[(E)-2-[3-[(4-acetylpyrazol-1-yl)methyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid

C29H32N2O3 — CID 89264770

IUPAC4-[(E)-2-[3-[(4-acetylpyrazol-1-yl)methyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
SMILESCC(=O)c1cnn(Cc2cc3c(cc2/C=C/c2ccc(C(=O)O)cc2)C(C)(C)CCC3(C)C)c1
InChIInChI=1S/C29H32N2O3/c1-19(32)24-16-30-31(18-24)17-23-15-26-25(28(2,3)12-13-29(26,4)5)14-22(23)11-8-20-6-9-21(10-7-20)27(33)34/h6-11,14-16,18H,12-13,17H2,1-5H3,(H,33,34)/b11-8+
InChIKeyOIBBOJBUYRJDPX-DHZHZOJOSA-N
MW456.59 g/mol
LogP6.35
Rot. Bonds6

About 4-[(E)-2-[3-[(4-acetylpyrazol-1-yl)methyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid

4-[(E)-2-[3-[(4-acetylpyrazol-1-yl)methyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid (PubChem CID 89264770) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is 4-[(E)-2-[3-[(4-acetylpyrazol-1-yl)methyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-[3-[(4-acetylpyrazol-1-yl)methyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
PubChem CID89264770
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Name4-[(E)-2-[3-[(4-acetylpyrazol-1-yl)methyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
SMILESCC(=O)c1cnn(Cc2cc3c(cc2/C=C/c2ccc(C(=O)O)cc2)C(C)(C)CCC3(C)C)c1
InChIInChI=1S/C29H32N2O3/c1-19(32)24-16-30-31(18-24)17-23-15-26-25(28(2,3)12-13-29(26,4)5)14-22(23)11-8-20-6-9-21(10-7-20)27(33)34/h6-11,14-16,18H,12-13,17H2,1-5H3,(H,33,34)/b11-8+
InChIKeyOIBBOJBUYRJDPX-DHZHZOJOSA-N
XLogP6.35
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[3-[(4-acetylpyrazol-1-yl)methyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
The IUPAC name of 4-[(E)-2-[3-[(4-acetylpyrazol-1-yl)methyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid (CID 89264770) is 4-[(E)-2-[3-[(4-acetylpyrazol-1-yl)methyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-[3-[(4-acetylpyrazol-1-yl)methyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-[3-[(4-acetylpyrazol-1-yl)methyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid is CC(=O)c1cnn(Cc2cc3c(cc2/C=C/c2ccc(C(=O)O)cc2)C(C)(C)CCC3(C)C)c1.
What is the InChIKey of 4-[(E)-2-[3-[(4-acetylpyrazol-1-yl)methyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
The InChIKey is OIBBOJBUYRJDPX-DHZHZOJOSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-19(32)24-16-30-31(18-24)17-23-15-26-25(28(2,3)12-13-29(26,4)5)14-22(23)11-8-20-6-9-21(10-7-20)27(33)34/h6-11,14-16,18H,12-13,17H2,1-5H3,(H,33,34)/b11-8+.
What are the key properties of 4-[(E)-2-[3-[(4-acetylpyrazol-1-yl)methyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
4-[(E)-2-[3-[(4-acetylpyrazol-1-yl)methyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid has a molecular weight of 456.59 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[3-[(4-acetylpyrazol-1-yl)methyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid is sourced from PubChem (CID 89264770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).