3-oxo-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]phenyl]propanoic acid

C24H27NO4 — CID 24946634

IUPAC3-oxo-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]phenyl]propanoic acid
SMILESCC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)CC(=O)O)cc3)ccc21
InChIInChI=1S/C24H27NO4/c1-23(2)11-12-24(3,4)19-13-17(9-10-18(19)23)25-22(29)16-7-5-15(6-8-16)20(26)14-21(27)28/h5-10,13H,11-12,14H2,1-4H3,(H,25,29)(H,27,28)
InChIKeyFHBPKTQVJYPNSH-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.95
Rot. Bonds5

About 3-oxo-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]phenyl]propanoic acid

3-oxo-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]phenyl]propanoic acid (PubChem CID 24946634) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 3-oxo-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-oxo-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]phenyl]propanoic acid
PubChem CID24946634
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name3-oxo-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]phenyl]propanoic acid
SMILESCC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)CC(=O)O)cc3)ccc21
InChIInChI=1S/C24H27NO4/c1-23(2)11-12-24(3,4)19-13-17(9-10-18(19)23)25-22(29)16-7-5-15(6-8-16)20(26)14-21(27)28/h5-10,13H,11-12,14H2,1-4H3,(H,25,29)(H,27,28)
InChIKeyFHBPKTQVJYPNSH-UHFFFAOYSA-N
XLogP4.95
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]phenyl] acetate
CID 19760315
methyl 2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]phenyl]acetate
CID 155439708
ethane;methyl 2-[[2-[[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoyl]amino]acetyl]amino]acetate
CID 143799383
azidomethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate
CID 90432441
4-[(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)carbamoyl]benzoic acid
CID 14186455
ethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoate
CID 3086620
N-(4-hydroxyphenyl)-4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzamide
CID 18989925
N-(1H-indol-5-yl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxamide
CID 11559292
4-oxo-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)butanoic acid;zinc
CID 67884276
2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamothioyl]benzoic acid
CID 15463181
5,5,8,8-tetramethyl-N-[4-[(1-oxothiolan-1-ylidene)amino]phenyl]-6,7-dihydronaphthalene-2-carboxamide
CID 166342410
4-[(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid
CID 14235014

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]phenyl]propanoic acid?
The IUPAC name of 3-oxo-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]phenyl]propanoic acid (CID 24946634) is 3-oxo-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-oxo-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-oxo-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]phenyl]propanoic acid is CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)CC(=O)O)cc3)ccc21.
What is the InChIKey of 3-oxo-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]phenyl]propanoic acid?
The InChIKey is FHBPKTQVJYPNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c1-23(2)11-12-24(3,4)19-13-17(9-10-18(19)23)25-22(29)16-7-5-15(6-8-16)20(26)14-21(27)28/h5-10,13H,11-12,14H2,1-4H3,(H,25,29)(H,27,28).
What are the key properties of 3-oxo-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]phenyl]propanoic acid?
3-oxo-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]phenyl]propanoic acid has a molecular weight of 393.48 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 24946634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).