1-[5-[6-acetyl-2-(3-hydroxypropyl)naphthalen-1-yl]-6-(3-hydroxypropyl)naphthalen-2-yl]ethanone

C30H30O4 — CID 175243896

IUPAC1-[5-[6-acetyl-2-(3-hydroxypropyl)naphthalen-1-yl]-6-(3-hydroxypropyl)naphthalen-2-yl]ethanone
SMILESCC(=O)c1ccc2c(-c3c(CCCO)ccc4cc(C(C)=O)ccc34)c(CCCO)ccc2c1
InChIInChI=1S/C30H30O4/c1-19(33)23-11-13-27-25(17-23)9-7-21(5-3-15-31)29(27)30-22(6-4-16-32)8-10-26-18-24(20(2)34)12-14-28(26)30/h7-14,17-18,31-32H,3-6,15-16H2,1-2H3
InChIKeyTXEPWSPEZCUQBL-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.91
Rot. Bonds9

About 1-[5-[6-acetyl-2-(3-hydroxypropyl)naphthalen-1-yl]-6-(3-hydroxypropyl)naphthalen-2-yl]ethanone

1-[5-[6-acetyl-2-(3-hydroxypropyl)naphthalen-1-yl]-6-(3-hydroxypropyl)naphthalen-2-yl]ethanone (PubChem CID 175243896) has the molecular formula C30H30O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is 1-[5-[6-acetyl-2-(3-hydroxypropyl)naphthalen-1-yl]-6-(3-hydroxypropyl)naphthalen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[6-acetyl-2-(3-hydroxypropyl)naphthalen-1-yl]-6-(3-hydroxypropyl)naphthalen-2-yl]ethanone
PubChem CID175243896
Molecular FormulaC30H30O4
Molecular Weight454.57 g/mol
Exact Mass454.21
IUPAC Name1-[5-[6-acetyl-2-(3-hydroxypropyl)naphthalen-1-yl]-6-(3-hydroxypropyl)naphthalen-2-yl]ethanone
SMILESCC(=O)c1ccc2c(-c3c(CCCO)ccc4cc(C(C)=O)ccc34)c(CCCO)ccc2c1
InChIInChI=1S/C30H30O4/c1-19(33)23-11-13-27-25(17-23)9-7-21(5-3-15-31)29(27)30-22(6-4-16-32)8-10-26-18-24(20(2)34)12-14-28(26)30/h7-14,17-18,31-32H,3-6,15-16H2,1-2H3
InChIKeyTXEPWSPEZCUQBL-UHFFFAOYSA-N
XLogP5.91
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[6-acetyl-2-(3-hydroxypropyl)naphthalen-1-yl]-6-(3-hydroxypropyl)naphthalen-2-yl]ethanone?
The IUPAC name of 1-[5-[6-acetyl-2-(3-hydroxypropyl)naphthalen-1-yl]-6-(3-hydroxypropyl)naphthalen-2-yl]ethanone (CID 175243896) is 1-[5-[6-acetyl-2-(3-hydroxypropyl)naphthalen-1-yl]-6-(3-hydroxypropyl)naphthalen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[6-acetyl-2-(3-hydroxypropyl)naphthalen-1-yl]-6-(3-hydroxypropyl)naphthalen-2-yl]ethanone?
The canonical SMILES for 1-[5-[6-acetyl-2-(3-hydroxypropyl)naphthalen-1-yl]-6-(3-hydroxypropyl)naphthalen-2-yl]ethanone is CC(=O)c1ccc2c(-c3c(CCCO)ccc4cc(C(C)=O)ccc34)c(CCCO)ccc2c1.
What is the InChIKey of 1-[5-[6-acetyl-2-(3-hydroxypropyl)naphthalen-1-yl]-6-(3-hydroxypropyl)naphthalen-2-yl]ethanone?
The InChIKey is TXEPWSPEZCUQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O4/c1-19(33)23-11-13-27-25(17-23)9-7-21(5-3-15-31)29(27)30-22(6-4-16-32)8-10-26-18-24(20(2)34)12-14-28(26)30/h7-14,17-18,31-32H,3-6,15-16H2,1-2H3.
What are the key properties of 1-[5-[6-acetyl-2-(3-hydroxypropyl)naphthalen-1-yl]-6-(3-hydroxypropyl)naphthalen-2-yl]ethanone?
1-[5-[6-acetyl-2-(3-hydroxypropyl)naphthalen-1-yl]-6-(3-hydroxypropyl)naphthalen-2-yl]ethanone has a molecular weight of 454.57 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[6-acetyl-2-(3-hydroxypropyl)naphthalen-1-yl]-6-(3-hydroxypropyl)naphthalen-2-yl]ethanone is sourced from PubChem (CID 175243896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).