2-(3-bromophenyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexa-2,4-dien-1-ol

C26H31BrO — CID 54451259

IUPAC2-(3-bromophenyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexa-2,4-dien-1-ol
SMILESCC(=CC=C(CO)c1cccc(Br)c1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H31BrO/c1-18(9-10-21(17-28)20-7-6-8-22(27)15-20)19-11-12-23-24(16-19)26(4,5)14-13-25(23,2)3/h6-12,15-16,28H,13-14,17H2,1-5H3
InChIKeyWVDGAAFVPHPZGT-UHFFFAOYSA-N
MW439.44 g/mol
LogP7.28
Rot. Bonds4

About 2-(3-bromophenyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexa-2,4-dien-1-ol

2-(3-bromophenyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexa-2,4-dien-1-ol (PubChem CID 54451259) has the molecular formula C26H31BrO and a molecular weight of 439.44 g/mol. Its IUPAC name is 2-(3-bromophenyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexa-2,4-dien-1-ol.

Molecular Properties

Compound Name2-(3-bromophenyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexa-2,4-dien-1-ol
PubChem CID54451259
Molecular FormulaC26H31BrO
Molecular Weight439.44 g/mol
Exact Mass438.16
IUPAC Name2-(3-bromophenyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexa-2,4-dien-1-ol
SMILESCC(=CC=C(CO)c1cccc(Br)c1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H31BrO/c1-18(9-10-21(17-28)20-7-6-8-22(27)15-20)19-11-12-23-24(16-19)26(4,5)14-13-25(23,2)3/h6-12,15-16,28H,13-14,17H2,1-5H3
InChIKeyWVDGAAFVPHPZGT-UHFFFAOYSA-N
XLogP7.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.44
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E,6Z)-4-methyl-7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid
CID 88701368
ethyl 3-[(2Z,4E)-1-oxo-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexa-2,4-dien-2-yl]benzoate
CID 19920651
2-(3-bromophenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoic acid
CID 67693762
4-methyl-7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienamide
CID 88701800
3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-enylphosphanium bromide
CID 67764044
3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-enylphosphane;hydrobromide
CID 173337353
1,1,4,4-tetramethyl-6-[(E)-1-(4-phenylphenyl)prop-1-en-2-yl]-2,3-dihydronaphthalene
CID 14425582
1,1,4,4-tetramethyl-6-[(Z)-1-(4-phenylphenyl)prop-1-en-2-yl]-2,3-dihydronaphthalene
CID 18990095
3-(3-bromophenyl)but-2-en-1-ol
CID 67536690
1-bromo-3-[(2E)-penta-2,4-dien-2-yl]benzene
CID 137396567
6-[1-(benzenesulfonyl)prop-1-en-2-yl]-1,1,4,4-tetramethyl-2,3-dihydronaphthalene
CID 154297646
1-bromo-3-[(2E,4Z)-hexa-2,4-dien-2-yl]benzene
CID 137396566

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexa-2,4-dien-1-ol?
The IUPAC name of 2-(3-bromophenyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexa-2,4-dien-1-ol (CID 54451259) is 2-(3-bromophenyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexa-2,4-dien-1-ol.
What is the SMILES notation for 2-(3-bromophenyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexa-2,4-dien-1-ol?
The canonical SMILES for 2-(3-bromophenyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexa-2,4-dien-1-ol is CC(=CC=C(CO)c1cccc(Br)c1)c1ccc2c(c1)C(C)(C)CCC2(C)C.
What is the InChIKey of 2-(3-bromophenyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexa-2,4-dien-1-ol?
The InChIKey is WVDGAAFVPHPZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrO/c1-18(9-10-21(17-28)20-7-6-8-22(27)15-20)19-11-12-23-24(16-19)26(4,5)14-13-25(23,2)3/h6-12,15-16,28H,13-14,17H2,1-5H3.
What are the key properties of 2-(3-bromophenyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexa-2,4-dien-1-ol?
2-(3-bromophenyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexa-2,4-dien-1-ol has a molecular weight of 439.44 g/mol, XLogP of 7.28, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexa-2,4-dien-1-ol is sourced from PubChem (CID 54451259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).