5-(4-iodobutoxy)-7-[(5-methoxy-1,4-dioxonaphthalen-2-yl)methyl]-2-methylnaphthalene-1,4-dione

C27H23IO6 — CID 138700696

IUPAC5-(4-iodobutoxy)-7-[(5-methoxy-1,4-dioxonaphthalen-2-yl)methyl]-2-methylnaphthalene-1,4-dione
SMILESCOc1cccc2c1C(=O)C=C(Cc1cc(OCCCCI)c3c(c1)C(=O)C(C)=CC3=O)C2=O
InChIInChI=1S/C27H23IO6/c1-15-10-20(29)25-19(26(15)31)12-16(13-23(25)34-9-4-3-8-28)11-17-14-21(30)24-18(27(17)32)6-5-7-22(24)33-2/h5-7,10,12-14H,3-4,8-9,11H2,1-2H3
InChIKeyRROYXZMGXSOQRN-UHFFFAOYSA-N
MW570.38 g/mol
LogP5.16
Rot. Bonds8

About 5-(4-iodobutoxy)-7-[(5-methoxy-1,4-dioxonaphthalen-2-yl)methyl]-2-methylnaphthalene-1,4-dione

5-(4-iodobutoxy)-7-[(5-methoxy-1,4-dioxonaphthalen-2-yl)methyl]-2-methylnaphthalene-1,4-dione (PubChem CID 138700696) has the molecular formula C27H23IO6 and a molecular weight of 570.38 g/mol. Its IUPAC name is 5-(4-iodobutoxy)-7-[(5-methoxy-1,4-dioxonaphthalen-2-yl)methyl]-2-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name5-(4-iodobutoxy)-7-[(5-methoxy-1,4-dioxonaphthalen-2-yl)methyl]-2-methylnaphthalene-1,4-dione
PubChem CID138700696
Molecular FormulaC27H23IO6
Molecular Weight570.38 g/mol
Exact Mass570.05
IUPAC Name5-(4-iodobutoxy)-7-[(5-methoxy-1,4-dioxonaphthalen-2-yl)methyl]-2-methylnaphthalene-1,4-dione
SMILESCOc1cccc2c1C(=O)C=C(Cc1cc(OCCCCI)c3c(c1)C(=O)C(C)=CC3=O)C2=O
InChIInChI=1S/C27H23IO6/c1-15-10-20(29)25-19(26(15)31)12-16(13-23(25)34-9-4-3-8-28)11-17-14-21(30)24-18(27(17)32)6-5-7-22(24)33-2/h5-7,10,12-14H,3-4,8-9,11H2,1-2H3
InChIKeyRROYXZMGXSOQRN-UHFFFAOYSA-N
XLogP5.16
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.38
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-iodobutoxy)-7-[(5-methoxy-1,4-dioxonaphthalen-2-yl)methyl]-2-methylnaphthalene-1,4-dione?
The IUPAC name of 5-(4-iodobutoxy)-7-[(5-methoxy-1,4-dioxonaphthalen-2-yl)methyl]-2-methylnaphthalene-1,4-dione (CID 138700696) is 5-(4-iodobutoxy)-7-[(5-methoxy-1,4-dioxonaphthalen-2-yl)methyl]-2-methylnaphthalene-1,4-dione.
What is the SMILES notation for 5-(4-iodobutoxy)-7-[(5-methoxy-1,4-dioxonaphthalen-2-yl)methyl]-2-methylnaphthalene-1,4-dione?
The canonical SMILES for 5-(4-iodobutoxy)-7-[(5-methoxy-1,4-dioxonaphthalen-2-yl)methyl]-2-methylnaphthalene-1,4-dione is COc1cccc2c1C(=O)C=C(Cc1cc(OCCCCI)c3c(c1)C(=O)C(C)=CC3=O)C2=O.
What is the InChIKey of 5-(4-iodobutoxy)-7-[(5-methoxy-1,4-dioxonaphthalen-2-yl)methyl]-2-methylnaphthalene-1,4-dione?
The InChIKey is RROYXZMGXSOQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23IO6/c1-15-10-20(29)25-19(26(15)31)12-16(13-23(25)34-9-4-3-8-28)11-17-14-21(30)24-18(27(17)32)6-5-7-22(24)33-2/h5-7,10,12-14H,3-4,8-9,11H2,1-2H3.
What are the key properties of 5-(4-iodobutoxy)-7-[(5-methoxy-1,4-dioxonaphthalen-2-yl)methyl]-2-methylnaphthalene-1,4-dione?
5-(4-iodobutoxy)-7-[(5-methoxy-1,4-dioxonaphthalen-2-yl)methyl]-2-methylnaphthalene-1,4-dione has a molecular weight of 570.38 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-iodobutoxy)-7-[(5-methoxy-1,4-dioxonaphthalen-2-yl)methyl]-2-methylnaphthalene-1,4-dione is sourced from PubChem (CID 138700696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).