(9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) naphthalene-1-carboxylate

C30H26O5 — CID 156632288

IUPAC(9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) naphthalene-1-carboxylate
SMILESCCCCCc1ccc2c(c1)C(=O)c1ccccc1C2(OO)OC(=O)c1cccc2ccccc12
InChIInChI=1S/C30H26O5/c1-2-3-4-10-20-17-18-27-25(19-20)28(31)24-14-7-8-16-26(24)30(27,35-33)34-29(32)23-15-9-12-21-11-5-6-13-22(21)23/h5-9,11-19,33H,2-4,10H2,1H3
InChIKeySIWZYCQGIGVVFA-UHFFFAOYSA-N
MW466.53 g/mol
LogP6.66
Rot. Bonds7

About (9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) naphthalene-1-carboxylate

(9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) naphthalene-1-carboxylate (PubChem CID 156632288) has the molecular formula C30H26O5 and a molecular weight of 466.53 g/mol. Its IUPAC name is (9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) naphthalene-1-carboxylate.

Molecular Properties

Compound Name(9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) naphthalene-1-carboxylate
PubChem CID156632288
Molecular FormulaC30H26O5
Molecular Weight466.53 g/mol
Exact Mass466.18
IUPAC Name(9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) naphthalene-1-carboxylate
SMILESCCCCCc1ccc2c(c1)C(=O)c1ccccc1C2(OO)OC(=O)c1cccc2ccccc12
InChIInChI=1S/C30H26O5/c1-2-3-4-10-20-17-18-27-25(19-20)28(31)24-14-7-8-16-26(24)30(27,35-33)34-29(32)23-15-9-12-21-11-5-6-13-22(21)23/h5-9,11-19,33H,2-4,10H2,1H3
InChIKeySIWZYCQGIGVVFA-UHFFFAOYSA-N
XLogP6.66
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.53
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) octanoate
CID 156632242
ethyl (9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) carbonate
CID 156632096
10-butoxy-10-hydroperoxy-2-pentylanthracen-9-one
CID 156632281
2-octylanthracene-9,10-dione
CID 141254876
10-ethoxy-10-hydroperoxy-2-methylanthracen-9-one
CID 156632250
CID 87547909
CID 87547909
1-naphthalen-1-yl-3-pentylnaphthalene
CID 23002709
azane;dodecyl naphthalene-1-carboxylate
CID 172795658
10-hydroperoxy-10-methoxyanthracen-9-one
CID 12601747
(9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl) 2-methylpropyl carbonate
CID 156632254
2-O-naphthalen-1-yl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate
CID 174516879
methyl 2-(9-hydroperoxy-3-methyl-10-oxoanthracen-9-yl)oxyacetate
CID 156632186

Frequently Asked Questions

What is the IUPAC name of (9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) naphthalene-1-carboxylate?
The IUPAC name of (9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) naphthalene-1-carboxylate (CID 156632288) is (9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) naphthalene-1-carboxylate.
What is the SMILES notation for (9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) naphthalene-1-carboxylate?
The canonical SMILES for (9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) naphthalene-1-carboxylate is CCCCCc1ccc2c(c1)C(=O)c1ccccc1C2(OO)OC(=O)c1cccc2ccccc12.
What is the InChIKey of (9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) naphthalene-1-carboxylate?
The InChIKey is SIWZYCQGIGVVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O5/c1-2-3-4-10-20-17-18-27-25(19-20)28(31)24-14-7-8-16-26(24)30(27,35-33)34-29(32)23-15-9-12-21-11-5-6-13-22(21)23/h5-9,11-19,33H,2-4,10H2,1H3.
What are the key properties of (9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) naphthalene-1-carboxylate?
(9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) naphthalene-1-carboxylate has a molecular weight of 466.53 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9-hydroperoxy-10-oxo-3-pentylanthracen-9-yl) naphthalene-1-carboxylate is sourced from PubChem (CID 156632288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).