2-[2-methyl-1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid

C26H24N2O4 — CID 71061524

IUPAC2-[2-methyl-1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid
SMILESCC1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4ccccc4)cc3)ccc2C1=O
InChIInChI=1S/C26H24N2O4/c1-26(16-23(29)30)14-13-19-15-18(9-12-22(19)24(26)31)17-7-10-21(11-8-17)28-25(32)27-20-5-3-2-4-6-20/h2-12,15H,13-14,16H2,1H3,(H,29,30)(H2,27,28,32)
InChIKeyXJBKQBHFJZUYJD-UHFFFAOYSA-N
MW428.49 g/mol
LogP5.61
Rot. Bonds5

About 2-[2-methyl-1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid

2-[2-methyl-1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid (PubChem CID 71061524) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-[2-methyl-1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid
PubChem CID71061524
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Name2-[2-methyl-1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid
SMILESCC1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4ccccc4)cc3)ccc2C1=O
InChIInChI=1S/C26H24N2O4/c1-26(16-23(29)30)14-13-19-15-18(9-12-22(19)24(26)31)17-7-10-21(11-8-17)28-25(32)27-20-5-3-2-4-6-20/h2-12,15H,13-14,16H2,1H3,(H,29,30)(H2,27,28,32)
InChIKeyXJBKQBHFJZUYJD-UHFFFAOYSA-N
XLogP5.61
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[2-methyl-1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid (CID 71061524) is 2-[2-methyl-1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid is CC1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4ccccc4)cc3)ccc2C1=O.
What is the InChIKey of 2-[2-methyl-1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid?
The InChIKey is XJBKQBHFJZUYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-26(16-23(29)30)14-13-19-15-18(9-12-22(19)24(26)31)17-7-10-21(11-8-17)28-25(32)27-20-5-3-2-4-6-20/h2-12,15H,13-14,16H2,1H3,(H,29,30)(H2,27,28,32).
What are the key properties of 2-[2-methyl-1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid?
2-[2-methyl-1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid has a molecular weight of 428.49 g/mol, XLogP of 5.61, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid is sourced from PubChem (CID 71061524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).