[1,3-dioxo-2-(4-oxo-3H-quinazolin-2-yl)cyclopenta[g]naphthalen-5-yl] benzoate

C28H16N2O5 — CID 148772839

IUPAC[1,3-dioxo-2-(4-oxo-3H-quinazolin-2-yl)cyclopenta[g]naphthalen-5-yl] benzoate
SMILESO=C(Oc1cccc2cc3c(cc12)C(=O)C(c1nc2ccccc2c(=O)[nH]1)C3=O)c1ccccc1
InChIInChI=1S/C28H16N2O5/c31-24-19-13-16-9-6-12-22(35-28(34)15-7-2-1-3-8-15)18(16)14-20(19)25(32)23(24)26-29-21-11-5-4-10-17(21)27(33)30-26/h1-14,23H,(H,29,30,33)
InChIKeyOITCMYDUOSDUKP-UHFFFAOYSA-N
MW460.45 g/mol
LogP4.46
Rot. Bonds3

About [1,3-dioxo-2-(4-oxo-3H-quinazolin-2-yl)cyclopenta[g]naphthalen-5-yl] benzoate

[1,3-dioxo-2-(4-oxo-3H-quinazolin-2-yl)cyclopenta[g]naphthalen-5-yl] benzoate (PubChem CID 148772839) has the molecular formula C28H16N2O5 and a molecular weight of 460.45 g/mol. Its IUPAC name is [1,3-dioxo-2-(4-oxo-3H-quinazolin-2-yl)cyclopenta[g]naphthalen-5-yl] benzoate.

Molecular Properties

Compound Name[1,3-dioxo-2-(4-oxo-3H-quinazolin-2-yl)cyclopenta[g]naphthalen-5-yl] benzoate
PubChem CID148772839
Molecular FormulaC28H16N2O5
Molecular Weight460.45 g/mol
Exact Mass460.11
IUPAC Name[1,3-dioxo-2-(4-oxo-3H-quinazolin-2-yl)cyclopenta[g]naphthalen-5-yl] benzoate
SMILESO=C(Oc1cccc2cc3c(cc12)C(=O)C(c1nc2ccccc2c(=O)[nH]1)C3=O)c1ccccc1
InChIInChI=1S/C28H16N2O5/c31-24-19-13-16-9-6-12-22(35-28(34)15-7-2-1-3-8-15)18(16)14-20(19)25(32)23(24)26-29-21-11-5-4-10-17(21)27(33)30-26/h1-14,23H,(H,29,30,33)
InChIKeyOITCMYDUOSDUKP-UHFFFAOYSA-N
XLogP4.46
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

anthracen-1-yl 4-hydroxybenzoate
CID 159973907
2-(3-cyclopentylphenyl)-6-(4-oxo-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone
CID 135998538
2-[2-cyclopentyl-5-(2,4-dimethylpentan-3-yloxy)phenyl]-6-(4-oxo-3H-quinazolin-2-yl)cyclopenta[f]isoindole-1,3,5,7-tetrone
CID 135998601
2-(4-cyclopentylphenyl)-5-[1,3-dioxo-2-(4-oxo-3H-quinazolin-2-yl)indene-5-carbonyl]isoindole-1,3-dione
CID 135998533
(5-hydroxynaphthalen-1-yl) benzoate
CID 646429
[2-[2-(4-cyclopentyl-2-propan-2-yloxyphenyl)-1,3,6,8-tetraoxoindeno[5,6-f]isoindol-7-yl]-4-oxo-3H-quinazolin-6-yl] acetate
CID 135998561
ethyl 5-methyl-2-(4-oxo-3H-quinazolin-2-yl)-2,3-dihydrofuran-4-carboxylate
CID 136903474
anthracen-1-yl naphthalene-2-carboxylate
CID 151830595
(4-oxo-3H-quinazolin-2-yl)methyl 3-fluorobenzoate
CID 135734891
[2-ethoxy-4-(4-oxo-3H-quinazolin-2-yl)phenyl] 4-chlorobenzoate
CID 168552283
[2,3-dibenzoyloxy-5-(4-oxo-3,1-benzoxazin-2-yl)phenyl] benzoate
CID 118509597
2,2-dimethyl-3-(4-oxo-3H-quinazolin-2-yl)cyclopropane-1-carboxylic acid
CID 135636624

Frequently Asked Questions

What is the IUPAC name of [1,3-dioxo-2-(4-oxo-3H-quinazolin-2-yl)cyclopenta[g]naphthalen-5-yl] benzoate?
The IUPAC name of [1,3-dioxo-2-(4-oxo-3H-quinazolin-2-yl)cyclopenta[g]naphthalen-5-yl] benzoate (CID 148772839) is [1,3-dioxo-2-(4-oxo-3H-quinazolin-2-yl)cyclopenta[g]naphthalen-5-yl] benzoate.
What is the SMILES notation for [1,3-dioxo-2-(4-oxo-3H-quinazolin-2-yl)cyclopenta[g]naphthalen-5-yl] benzoate?
The canonical SMILES for [1,3-dioxo-2-(4-oxo-3H-quinazolin-2-yl)cyclopenta[g]naphthalen-5-yl] benzoate is O=C(Oc1cccc2cc3c(cc12)C(=O)C(c1nc2ccccc2c(=O)[nH]1)C3=O)c1ccccc1.
What is the InChIKey of [1,3-dioxo-2-(4-oxo-3H-quinazolin-2-yl)cyclopenta[g]naphthalen-5-yl] benzoate?
The InChIKey is OITCMYDUOSDUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16N2O5/c31-24-19-13-16-9-6-12-22(35-28(34)15-7-2-1-3-8-15)18(16)14-20(19)25(32)23(24)26-29-21-11-5-4-10-17(21)27(33)30-26/h1-14,23H,(H,29,30,33).
What are the key properties of [1,3-dioxo-2-(4-oxo-3H-quinazolin-2-yl)cyclopenta[g]naphthalen-5-yl] benzoate?
[1,3-dioxo-2-(4-oxo-3H-quinazolin-2-yl)cyclopenta[g]naphthalen-5-yl] benzoate has a molecular weight of 460.45 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dioxo-2-(4-oxo-3H-quinazolin-2-yl)cyclopenta[g]naphthalen-5-yl] benzoate is sourced from PubChem (CID 148772839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).