1-[[3-[(E)-2-(4-carboxy-3-fluorophenyl)ethenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]methyl]pyrazole-4-carboxylic acid

C28H29FN2O4 — CID 10277234

IUPAC1-[[3-[(E)-2-(4-carboxy-3-fluorophenyl)ethenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]methyl]pyrazole-4-carboxylic acid
SMILESCC1(C)CCC(C)(C)c2cc(Cn3cc(C(=O)O)cn3)c(/C=C/c3ccc(C(=O)O)c(F)c3)cc21
InChIInChI=1S/C28H29FN2O4/c1-27(2)9-10-28(3,4)23-13-19(15-31-16-20(14-30-31)25(32)33)18(12-22(23)27)7-5-17-6-8-21(26(34)35)24(29)11-17/h5-8,11-14,16H,9-10,15H2,1-4H3,(H,32,33)(H,34,35)/b7-5+
InChIKeyNEWWEFJAJXVHIN-FNORWQNLSA-N
MW476.55 g/mol
LogP5.99
Rot. Bonds6

About 1-[[3-[(E)-2-(4-carboxy-3-fluorophenyl)ethenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]methyl]pyrazole-4-carboxylic acid

1-[[3-[(E)-2-(4-carboxy-3-fluorophenyl)ethenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]methyl]pyrazole-4-carboxylic acid (PubChem CID 10277234) has the molecular formula C28H29FN2O4 and a molecular weight of 476.55 g/mol. Its IUPAC name is 1-[[3-[(E)-2-(4-carboxy-3-fluorophenyl)ethenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[(E)-2-(4-carboxy-3-fluorophenyl)ethenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]methyl]pyrazole-4-carboxylic acid
PubChem CID10277234
Molecular FormulaC28H29FN2O4
Molecular Weight476.55 g/mol
Exact Mass476.21
IUPAC Name1-[[3-[(E)-2-(4-carboxy-3-fluorophenyl)ethenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]methyl]pyrazole-4-carboxylic acid
SMILESCC1(C)CCC(C)(C)c2cc(Cn3cc(C(=O)O)cn3)c(/C=C/c3ccc(C(=O)O)c(F)c3)cc21
InChIInChI=1S/C28H29FN2O4/c1-27(2)9-10-28(3,4)23-13-19(15-31-16-20(14-30-31)25(32)33)18(12-22(23)27)7-5-17-6-8-21(26(34)35)24(29)11-17/h5-8,11-14,16H,9-10,15H2,1-4H3,(H,32,33)(H,34,35)/b7-5+
InChIKeyNEWWEFJAJXVHIN-FNORWQNLSA-N
XLogP5.99
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.55
LogP ≤ 55.99
H-Bond Donors ≤ 52
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 1-[[3-[(E)-2-(4-carboxy-3-fluorophenyl)ethenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[3-[(E)-2-(4-carboxy-3-fluorophenyl)ethenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]methyl]pyrazole-4-carboxylic acid (CID 10277234) is 1-[[3-[(E)-2-(4-carboxy-3-fluorophenyl)ethenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[3-[(E)-2-(4-carboxy-3-fluorophenyl)ethenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[3-[(E)-2-(4-carboxy-3-fluorophenyl)ethenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]methyl]pyrazole-4-carboxylic acid is CC1(C)CCC(C)(C)c2cc(Cn3cc(C(=O)O)cn3)c(/C=C/c3ccc(C(=O)O)c(F)c3)cc21.
What is the InChIKey of 1-[[3-[(E)-2-(4-carboxy-3-fluorophenyl)ethenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is NEWWEFJAJXVHIN-FNORWQNLSA-N. The full InChI is InChI=1S/C28H29FN2O4/c1-27(2)9-10-28(3,4)23-13-19(15-31-16-20(14-30-31)25(32)33)18(12-22(23)27)7-5-17-6-8-21(26(34)35)24(29)11-17/h5-8,11-14,16H,9-10,15H2,1-4H3,(H,32,33)(H,34,35)/b7-5+.
What are the key properties of 1-[[3-[(E)-2-(4-carboxy-3-fluorophenyl)ethenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]methyl]pyrazole-4-carboxylic acid?
1-[[3-[(E)-2-(4-carboxy-3-fluorophenyl)ethenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 476.55 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(E)-2-(4-carboxy-3-fluorophenyl)ethenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 10277234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).