3-[(4-bromophenyl)carbamoyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylic acid

C22H24BrNO3 — CID 66548679

IUPAC3-[(4-bromophenyl)carbamoyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylic acid
SMILESCC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(Br)cc3)c(C(=O)O)cc21
InChIInChI=1S/C22H24BrNO3/c1-21(2)9-10-22(3,4)18-12-16(20(26)27)15(11-17(18)21)19(25)24-14-7-5-13(23)6-8-14/h5-8,11-12H,9-10H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyIJUULLVURSBGFM-UHFFFAOYSA-N
MW430.34 g/mol
LogP5.75
Rot. Bonds3

About 3-[(4-bromophenyl)carbamoyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylic acid

3-[(4-bromophenyl)carbamoyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylic acid (PubChem CID 66548679) has the molecular formula C22H24BrNO3 and a molecular weight of 430.34 g/mol. Its IUPAC name is 3-[(4-bromophenyl)carbamoyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-bromophenyl)carbamoyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylic acid
PubChem CID66548679
Molecular FormulaC22H24BrNO3
Molecular Weight430.34 g/mol
Exact Mass429.09
IUPAC Name3-[(4-bromophenyl)carbamoyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylic acid
SMILESCC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(Br)cc3)c(C(=O)O)cc21
InChIInChI=1S/C22H24BrNO3/c1-21(2)9-10-22(3,4)18-12-16(20(26)27)15(11-17(18)21)19(25)24-14-7-5-13(23)6-8-14/h5-8,11-12H,9-10H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyIJUULLVURSBGFM-UHFFFAOYSA-N
XLogP5.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.34
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[(4-bromophenyl)carbamoyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylic acid with MolForge

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Related Compounds

4-[(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid
CID 14235014
4-[(4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]-2-fluorobenzoic acid
CID 23001782
4-[4-[(4-bromobenzoyl)amino]phenoxy]phthalic acid
CID 1249686
2-[1-(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
CID 67664829
5-bromo-N-(4-bromophenyl)-2-hydroxybenzamide;5-bromo-2-hydroxy-N-phenylbenzamide
CID 175557226
4-[(2,5-dibromobenzoyl)amino]benzoic acid
CID 114367797
5-bromo-2-[(3-methylphenyl)carbamoyl]benzoic acid
CID 72947684
2-[3-[(4-bromophenyl)carbamoyl]phenyl]benzoic acid
CID 21238494
3-oxo-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]phenyl]propanoic acid
CID 24946634
4,5-dichloro-2-[(4-hydroxyphenyl)carbamoyl]benzoic acid
CID 871568
5-[(5-bromo-2-chlorobenzoyl)amino]-2-methylbenzoic acid
CID 63654704
2-[(4-acetamidobenzoyl)amino]-5-bromobenzoic acid
CID 5181471

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)carbamoyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylic acid?
The IUPAC name of 3-[(4-bromophenyl)carbamoyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylic acid (CID 66548679) is 3-[(4-bromophenyl)carbamoyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-bromophenyl)carbamoyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylic acid?
The canonical SMILES for 3-[(4-bromophenyl)carbamoyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylic acid is CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(Br)cc3)c(C(=O)O)cc21.
What is the InChIKey of 3-[(4-bromophenyl)carbamoyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylic acid?
The InChIKey is IJUULLVURSBGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrNO3/c1-21(2)9-10-22(3,4)18-12-16(20(26)27)15(11-17(18)21)19(25)24-14-7-5-13(23)6-8-14/h5-8,11-12H,9-10H2,1-4H3,(H,24,25)(H,26,27).
What are the key properties of 3-[(4-bromophenyl)carbamoyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylic acid?
3-[(4-bromophenyl)carbamoyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylic acid has a molecular weight of 430.34 g/mol, XLogP of 5.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)carbamoyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 66548679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).