2-[5-(1,4-dioxonaphthalen-2-yl)-1-octylpyrrol-2-yl]naphthalene-1,4-dione

C32H29NO4 — CID 10696448

IUPAC2-[5-(1,4-dioxonaphthalen-2-yl)-1-octylpyrrol-2-yl]naphthalene-1,4-dione
SMILESCCCCCCCCn1c(C2=CC(=O)c3ccccc3C2=O)ccc1C1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C32H29NO4/c1-2-3-4-5-6-11-18-33-27(25-19-29(34)21-12-7-9-14-23(21)31(25)36)16-17-28(33)26-20-30(35)22-13-8-10-15-24(22)32(26)37/h7-10,12-17,19-20H,2-6,11,18H2,1H3
InChIKeyABKXLGKRKBVUJX-UHFFFAOYSA-N
MW491.59 g/mol
LogP6.77
Rot. Bonds9

About 2-[5-(1,4-dioxonaphthalen-2-yl)-1-octylpyrrol-2-yl]naphthalene-1,4-dione

2-[5-(1,4-dioxonaphthalen-2-yl)-1-octylpyrrol-2-yl]naphthalene-1,4-dione (PubChem CID 10696448) has the molecular formula C32H29NO4 and a molecular weight of 491.59 g/mol. Its IUPAC name is 2-[5-(1,4-dioxonaphthalen-2-yl)-1-octylpyrrol-2-yl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[5-(1,4-dioxonaphthalen-2-yl)-1-octylpyrrol-2-yl]naphthalene-1,4-dione
PubChem CID10696448
Molecular FormulaC32H29NO4
Molecular Weight491.59 g/mol
Exact Mass491.21
IUPAC Name2-[5-(1,4-dioxonaphthalen-2-yl)-1-octylpyrrol-2-yl]naphthalene-1,4-dione
SMILESCCCCCCCCn1c(C2=CC(=O)c3ccccc3C2=O)ccc1C1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C32H29NO4/c1-2-3-4-5-6-11-18-33-27(25-19-29(34)21-12-7-9-14-23(21)31(25)36)16-17-28(33)26-20-30(35)22-13-8-10-15-24(22)32(26)37/h7-10,12-17,19-20H,2-6,11,18H2,1H3
InChIKeyABKXLGKRKBVUJX-UHFFFAOYSA-N
XLogP6.77
TPSA73.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-benzyl-5-(1,4-dioxonaphthalen-2-yl)pyrrol-2-yl]naphthalene-1,4-dione
CID 10790497
2-[5-(1,4-dioxonaphthalen-2-yl)-1-methylpyrrol-2-yl]acetic acid
CID 19359037
2-heptylnaphthalene-1,4-dione
CID 3016258
2-hexylnaphthalene-1,4-dione
CID 14200725
2-heptylsulfanylnaphthalene-1,4-dione
CID 57411027
2-pentadecylsulfinylnaphthalene-1,4-dione
CID 71652242
5-hexylindeno[2,1-b]carbazol-7-one
CID 71062005
2-dec-3-ynylnaphthalene-1,4-dione
CID 165064818
2-(5-methylhexadecyl)isoindole-1,3-dione
CID 70431675
2-[1-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrol-2-yl]naphthalene-1,4-dione
CID 19359042
3-nonylbenzo[f]benzotriazole-4,9-dione
CID 102140623
1-decyl-3-methylbenzimidazol-2-one
CID 116621203

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,4-dioxonaphthalen-2-yl)-1-octylpyrrol-2-yl]naphthalene-1,4-dione?
The IUPAC name of 2-[5-(1,4-dioxonaphthalen-2-yl)-1-octylpyrrol-2-yl]naphthalene-1,4-dione (CID 10696448) is 2-[5-(1,4-dioxonaphthalen-2-yl)-1-octylpyrrol-2-yl]naphthalene-1,4-dione.
What is the SMILES notation for 2-[5-(1,4-dioxonaphthalen-2-yl)-1-octylpyrrol-2-yl]naphthalene-1,4-dione?
The canonical SMILES for 2-[5-(1,4-dioxonaphthalen-2-yl)-1-octylpyrrol-2-yl]naphthalene-1,4-dione is CCCCCCCCn1c(C2=CC(=O)c3ccccc3C2=O)ccc1C1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[5-(1,4-dioxonaphthalen-2-yl)-1-octylpyrrol-2-yl]naphthalene-1,4-dione?
The InChIKey is ABKXLGKRKBVUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO4/c1-2-3-4-5-6-11-18-33-27(25-19-29(34)21-12-7-9-14-23(21)31(25)36)16-17-28(33)26-20-30(35)22-13-8-10-15-24(22)32(26)37/h7-10,12-17,19-20H,2-6,11,18H2,1H3.
What are the key properties of 2-[5-(1,4-dioxonaphthalen-2-yl)-1-octylpyrrol-2-yl]naphthalene-1,4-dione?
2-[5-(1,4-dioxonaphthalen-2-yl)-1-octylpyrrol-2-yl]naphthalene-1,4-dione has a molecular weight of 491.59 g/mol, XLogP of 6.77, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,4-dioxonaphthalen-2-yl)-1-octylpyrrol-2-yl]naphthalene-1,4-dione is sourced from PubChem (CID 10696448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).