3-bromo-4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid

C24H27BrO2 — CID 137350104

IUPAC3-bromo-4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid
SMILESC/C(=C\c1ccc(C(=O)O)cc1Br)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C24H27BrO2/c1-15(12-17-6-7-18(22(26)27)14-21(17)25)16-8-9-19-20(13-16)24(4,5)11-10-23(19,2)3/h6-9,12-14H,10-11H2,1-5H3,(H,26,27)/b15-12+
InChIKeyCTUBWRWXDXMLOB-NTCAYCPXSA-N
MW427.38 g/mol
LogP7.06
Rot. Bonds3

About 3-bromo-4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid

3-bromo-4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid (PubChem CID 137350104) has the molecular formula C24H27BrO2 and a molecular weight of 427.38 g/mol. Its IUPAC name is 3-bromo-4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid
PubChem CID137350104
Molecular FormulaC24H27BrO2
Molecular Weight427.38 g/mol
Exact Mass426.12
IUPAC Name3-bromo-4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid
SMILESC/C(=C\c1ccc(C(=O)O)cc1Br)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C24H27BrO2/c1-15(12-17-6-7-18(22(26)27)14-21(17)25)16-8-9-19-20(13-16)24(4,5)11-10-23(19,2)3/h6-9,12-14H,10-11H2,1-5H3,(H,26,27)/b15-12+
InChIKeyCTUBWRWXDXMLOB-NTCAYCPXSA-N
XLogP7.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.38
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid (CID 137350104) is 3-bromo-4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid is C/C(=C\c1ccc(C(=O)O)cc1Br)c1ccc2c(c1)C(C)(C)CCC2(C)C.
What is the InChIKey of 3-bromo-4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid?
The InChIKey is CTUBWRWXDXMLOB-NTCAYCPXSA-N. The full InChI is InChI=1S/C24H27BrO2/c1-15(12-17-6-7-18(22(26)27)14-21(17)25)16-8-9-19-20(13-16)24(4,5)11-10-23(19,2)3/h6-9,12-14H,10-11H2,1-5H3,(H,26,27)/b15-12+.
What are the key properties of 3-bromo-4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid?
3-bromo-4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid has a molecular weight of 427.38 g/mol, XLogP of 7.06, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 137350104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).