2-(3-bromophenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoic acid

C23H25BrO2 — CID 67693762

IUPAC2-(3-bromophenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoic acid
SMILESCC1(C)CCC(C)(C)c2cc(C=C(C(=O)O)c3cccc(Br)c3)ccc21
InChIInChI=1S/C23H25BrO2/c1-22(2)10-11-23(3,4)20-13-15(8-9-19(20)22)12-18(21(25)26)16-6-5-7-17(24)14-16/h5-9,12-14H,10-11H2,1-4H3,(H,25,26)
InChIKeyOCQYYORYUTXDNW-UHFFFAOYSA-N
MW413.36 g/mol
LogP6.42
Rot. Bonds3

About 2-(3-bromophenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoic acid

2-(3-bromophenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoic acid (PubChem CID 67693762) has the molecular formula C23H25BrO2 and a molecular weight of 413.36 g/mol. Its IUPAC name is 2-(3-bromophenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(3-bromophenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoic acid
PubChem CID67693762
Molecular FormulaC23H25BrO2
Molecular Weight413.36 g/mol
Exact Mass412.10
IUPAC Name2-(3-bromophenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoic acid
SMILESCC1(C)CCC(C)(C)c2cc(C=C(C(=O)O)c3cccc(Br)c3)ccc21
InChIInChI=1S/C23H25BrO2/c1-22(2)10-11-23(3,4)20-13-15(8-9-19(20)22)12-18(21(25)26)16-6-5-7-17(24)14-16/h5-9,12-14H,10-11H2,1-4H3,(H,25,26)
InChIKeyOCQYYORYUTXDNW-UHFFFAOYSA-N
XLogP6.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.36
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3-bromophenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)prop-2-enoate
CID 54421897
2,4-bis(3-bromophenyl)-1,5-diphenylpenta-1,4-dien-3-one
CID 156774836
2-(3-bromophenyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexa-2,4-dien-1-ol
CID 54451259
(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)non-2-enoic acid
CID 70217965
[4,4-dimethoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-1-en-2-yl] benzoate
CID 67724004
(1-aminocyclopentyl)-(3-bromophenyl)methanone
CID 82305026
3-methyl-2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylideneamino]benzoic acid
CID 67875463
6-[2-(4-chlorophenyl)prop-1-enyl]-1,1,4,4-tetramethyl-2,3-dihydronaphthalene
CID 54469191
2,2,2-trifluoro-N-[4-[(Z)-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-en-2-yl]phenyl]acetamide
CID 59963145
(E)-2,3-bis(3-methoxyphenyl)prop-2-enoic acid
CID 13378251
(Z)-2,3-bis(3-ethoxyphenyl)prop-2-enoic acid
CID 83954828
3-bromobenzoic acid;ethane
CID 143530590

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoic acid?
The IUPAC name of 2-(3-bromophenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoic acid (CID 67693762) is 2-(3-bromophenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoic acid.
What is the SMILES notation for 2-(3-bromophenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoic acid?
The canonical SMILES for 2-(3-bromophenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoic acid is CC1(C)CCC(C)(C)c2cc(C=C(C(=O)O)c3cccc(Br)c3)ccc21.
What is the InChIKey of 2-(3-bromophenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoic acid?
The InChIKey is OCQYYORYUTXDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrO2/c1-22(2)10-11-23(3,4)20-13-15(8-9-19(20)22)12-18(21(25)26)16-6-5-7-17(24)14-16/h5-9,12-14H,10-11H2,1-4H3,(H,25,26).
What are the key properties of 2-(3-bromophenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoic acid?
2-(3-bromophenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoic acid has a molecular weight of 413.36 g/mol, XLogP of 6.42, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoic acid is sourced from PubChem (CID 67693762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).