4-[[(5-methyl-1,2-oxazol-3-yl)methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]amino]benzoic acid

C27H31N3O4 — CID 10204911

IUPAC4-[[(5-methyl-1,2-oxazol-3-yl)methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]amino]benzoic acid
SMILESCc1cc(CN(C(=O)Nc2ccc(C(=O)O)cc2)c2ccc3c(c2)C(C)(C)CCC3(C)C)no1
InChIInChI=1S/C27H31N3O4/c1-17-14-20(29-34-17)16-30(25(33)28-19-8-6-18(7-9-19)24(31)32)21-10-11-22-23(15-21)27(4,5)13-12-26(22,2)3/h6-11,14-15H,12-13,16H2,1-5H3,(H,28,33)(H,31,32)
InChIKeyJOAXJLPFJXJRGQ-UHFFFAOYSA-N
MW461.56 g/mol
LogP6.27
Rot. Bonds5

About 4-[[(5-methyl-1,2-oxazol-3-yl)methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]amino]benzoic acid

4-[[(5-methyl-1,2-oxazol-3-yl)methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]amino]benzoic acid (PubChem CID 10204911) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 4-[[(5-methyl-1,2-oxazol-3-yl)methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(5-methyl-1,2-oxazol-3-yl)methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]amino]benzoic acid
PubChem CID10204911
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name4-[[(5-methyl-1,2-oxazol-3-yl)methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]amino]benzoic acid
SMILESCc1cc(CN(C(=O)Nc2ccc(C(=O)O)cc2)c2ccc3c(c2)C(C)(C)CCC3(C)C)no1
InChIInChI=1S/C27H31N3O4/c1-17-14-20(29-34-17)16-30(25(33)28-19-8-6-18(7-9-19)24(31)32)21-10-11-22-23(15-21)27(4,5)13-12-26(22,2)3/h6-11,14-15H,12-13,16H2,1-5H3,(H,28,33)(H,31,32)
InChIKeyJOAXJLPFJXJRGQ-UHFFFAOYSA-N
XLogP6.27
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5-methyl-1,2-oxazol-3-yl)methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]amino]benzoic acid?
The IUPAC name of 4-[[(5-methyl-1,2-oxazol-3-yl)methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]amino]benzoic acid (CID 10204911) is 4-[[(5-methyl-1,2-oxazol-3-yl)methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(5-methyl-1,2-oxazol-3-yl)methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(5-methyl-1,2-oxazol-3-yl)methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]amino]benzoic acid is Cc1cc(CN(C(=O)Nc2ccc(C(=O)O)cc2)c2ccc3c(c2)C(C)(C)CCC3(C)C)no1.
What is the InChIKey of 4-[[(5-methyl-1,2-oxazol-3-yl)methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]amino]benzoic acid?
The InChIKey is JOAXJLPFJXJRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-17-14-20(29-34-17)16-30(25(33)28-19-8-6-18(7-9-19)24(31)32)21-10-11-22-23(15-21)27(4,5)13-12-26(22,2)3/h6-11,14-15H,12-13,16H2,1-5H3,(H,28,33)(H,31,32).
What are the key properties of 4-[[(5-methyl-1,2-oxazol-3-yl)methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]amino]benzoic acid?
4-[[(5-methyl-1,2-oxazol-3-yl)methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]amino]benzoic acid has a molecular weight of 461.56 g/mol, XLogP of 6.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-methyl-1,2-oxazol-3-yl)methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 10204911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).