2-[4-methyl-7-(2-naphthalen-1-yloxyhexanoylamino)-2-oxochromen-3-yl]acetic acid

C28H27NO6 — CID 11641403

IUPAC2-[4-methyl-7-(2-naphthalen-1-yloxyhexanoylamino)-2-oxochromen-3-yl]acetic acid
SMILESCCCCC(Oc1cccc2ccccc12)C(=O)Nc1ccc2c(C)c(CC(=O)O)c(=O)oc2c1
InChIInChI=1S/C28H27NO6/c1-3-4-11-24(34-23-12-7-9-18-8-5-6-10-21(18)23)27(32)29-19-13-14-20-17(2)22(16-26(30)31)28(33)35-25(20)15-19/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyYAEBQIVOGUUELX-UHFFFAOYSA-N
MW473.53 g/mol
LogP5.46
Rot. Bonds9

About 2-[4-methyl-7-(2-naphthalen-1-yloxyhexanoylamino)-2-oxochromen-3-yl]acetic acid

2-[4-methyl-7-(2-naphthalen-1-yloxyhexanoylamino)-2-oxochromen-3-yl]acetic acid (PubChem CID 11641403) has the molecular formula C28H27NO6 and a molecular weight of 473.53 g/mol. Its IUPAC name is 2-[4-methyl-7-(2-naphthalen-1-yloxyhexanoylamino)-2-oxochromen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-7-(2-naphthalen-1-yloxyhexanoylamino)-2-oxochromen-3-yl]acetic acid
PubChem CID11641403
Molecular FormulaC28H27NO6
Molecular Weight473.53 g/mol
Exact Mass473.18
IUPAC Name2-[4-methyl-7-(2-naphthalen-1-yloxyhexanoylamino)-2-oxochromen-3-yl]acetic acid
SMILESCCCCC(Oc1cccc2ccccc12)C(=O)Nc1ccc2c(C)c(CC(=O)O)c(=O)oc2c1
InChIInChI=1S/C28H27NO6/c1-3-4-11-24(34-23-12-7-9-18-8-5-6-10-21(18)23)27(32)29-19-13-14-20-17(2)22(16-26(30)31)28(33)35-25(20)15-19/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyYAEBQIVOGUUELX-UHFFFAOYSA-N
XLogP5.46
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-7-(2-naphthalen-1-yloxyhexanoylamino)-2-oxochromen-3-yl]acetic acid?
The IUPAC name of 2-[4-methyl-7-(2-naphthalen-1-yloxyhexanoylamino)-2-oxochromen-3-yl]acetic acid (CID 11641403) is 2-[4-methyl-7-(2-naphthalen-1-yloxyhexanoylamino)-2-oxochromen-3-yl]acetic acid.
What is the SMILES notation for 2-[4-methyl-7-(2-naphthalen-1-yloxyhexanoylamino)-2-oxochromen-3-yl]acetic acid?
The canonical SMILES for 2-[4-methyl-7-(2-naphthalen-1-yloxyhexanoylamino)-2-oxochromen-3-yl]acetic acid is CCCCC(Oc1cccc2ccccc12)C(=O)Nc1ccc2c(C)c(CC(=O)O)c(=O)oc2c1.
What is the InChIKey of 2-[4-methyl-7-(2-naphthalen-1-yloxyhexanoylamino)-2-oxochromen-3-yl]acetic acid?
The InChIKey is YAEBQIVOGUUELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO6/c1-3-4-11-24(34-23-12-7-9-18-8-5-6-10-21(18)23)27(32)29-19-13-14-20-17(2)22(16-26(30)31)28(33)35-25(20)15-19/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H,29,32)(H,30,31).
What are the key properties of 2-[4-methyl-7-(2-naphthalen-1-yloxyhexanoylamino)-2-oxochromen-3-yl]acetic acid?
2-[4-methyl-7-(2-naphthalen-1-yloxyhexanoylamino)-2-oxochromen-3-yl]acetic acid has a molecular weight of 473.53 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-7-(2-naphthalen-1-yloxyhexanoylamino)-2-oxochromen-3-yl]acetic acid is sourced from PubChem (CID 11641403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).