(3-oxobenzo[f]chromen-1-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

C28H23NO6 — CID 3361942

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)CC(C(=O)OCc1cc(=O)oc2ccc3ccccc3c12)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H23NO6/c1-16(2)13-22(29-26(31)20-9-5-6-10-21(20)27(29)32)28(33)34-15-18-14-24(30)35-23-12-11-17-7-3-4-8-19(17)25(18)23/h3-12,14,16,22H,13,15H2,1-2H3
InChIKeyWAQSBNNRLUVGDP-UHFFFAOYSA-N
MW469.49 g/mol
LogP4.70
Rot. Bonds6

About (3-oxobenzo[f]chromen-1-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

(3-oxobenzo[f]chromen-1-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (PubChem CID 3361942) has the molecular formula C28H23NO6 and a molecular weight of 469.49 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
PubChem CID3361942
Molecular FormulaC28H23NO6
Molecular Weight469.49 g/mol
Exact Mass469.15
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)CC(C(=O)OCc1cc(=O)oc2ccc3ccccc3c12)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H23NO6/c1-16(2)13-22(29-26(31)20-9-5-6-10-21(20)27(29)32)28(33)34-15-18-14-24(30)35-23-12-11-17-7-3-4-8-19(17)25(18)23/h3-12,14,16,22H,13,15H2,1-2H3
InChIKeyWAQSBNNRLUVGDP-UHFFFAOYSA-N
XLogP4.70
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (3-oxobenzo[f]chromen-1-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7-methoxy-2-oxochromen-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 3933815
(3-oxobenzo[f]chromen-1-yl)methyl 4-methylbenzoate
CID 2628394
(4,5-dimethoxy-2-methylphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408557
(2-cyanophenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 8008589
(3-oxobenzo[f]chromen-1-yl)methyl 4-ethylbenzoate
CID 4985700
(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926558
(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926473
(3-oxobenzo[f]chromen-1-yl)methyl 1H-indole-2-carboxylate
CID 7722908
(2-amino-2-oxoethyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7951869
phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7784391
(3-oxobenzo[f]chromen-1-yl)methyl 4-acetamidobenzoate
CID 4802726
(3-oxobenzo[f]chromen-1-yl)methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954620

Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (CID 3361942) is (3-oxobenzo[f]chromen-1-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is CC(C)CC(C(=O)OCc1cc(=O)oc2ccc3ccccc3c12)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The InChIKey is WAQSBNNRLUVGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO6/c1-16(2)13-22(29-26(31)20-9-5-6-10-21(20)27(29)32)28(33)34-15-18-14-24(30)35-23-12-11-17-7-3-4-8-19(17)25(18)23/h3-12,14,16,22H,13,15H2,1-2H3.
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
(3-oxobenzo[f]chromen-1-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate has a molecular weight of 469.49 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobenzo[f]chromen-1-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is sourced from PubChem (CID 3361942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).