4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)carbamoyl]benzoic acid

C22H25NO3 — CID 14186480

IUPAC4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)carbamoyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2c(NC(=O)c3ccc(C(=O)O)cc3)cccc21
InChIInChI=1S/C22H25NO3/c1-21(2)12-13-22(3,4)18-16(21)6-5-7-17(18)23-19(24)14-8-10-15(11-9-14)20(25)26/h5-11H,12-13H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyVRMGJLQZWLIFPF-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.99
Rot. Bonds3

About 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)carbamoyl]benzoic acid

4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)carbamoyl]benzoic acid (PubChem CID 14186480) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)carbamoyl]benzoic acid
PubChem CID14186480
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)carbamoyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2c(NC(=O)c3ccc(C(=O)O)cc3)cccc21
InChIInChI=1S/C22H25NO3/c1-21(2)12-13-22(3,4)18-16(21)6-5-7-17(18)23-19(24)14-8-10-15(11-9-14)20(25)26/h5-11H,12-13H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyVRMGJLQZWLIFPF-UHFFFAOYSA-N
XLogP4.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Naptalam sodium
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Ftaxilide
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Bibr 1532
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Kartogenin
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Frequently Asked Questions

What is the IUPAC name of 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)carbamoyl]benzoic acid?
The IUPAC name of 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)carbamoyl]benzoic acid (CID 14186480) is 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)carbamoyl]benzoic acid?
The canonical SMILES for 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)carbamoyl]benzoic acid is CC1(C)CCC(C)(C)c2c(NC(=O)c3ccc(C(=O)O)cc3)cccc21.
What is the InChIKey of 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)carbamoyl]benzoic acid?
The InChIKey is VRMGJLQZWLIFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-21(2)12-13-22(3,4)18-16(21)6-5-7-17(18)23-19(24)14-8-10-15(11-9-14)20(25)26/h5-11H,12-13H2,1-4H3,(H,23,24)(H,25,26).
What are the key properties of 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)carbamoyl]benzoic acid?
4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)carbamoyl]benzoic acid has a molecular weight of 351.45 g/mol, XLogP of 4.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 14186480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).