benzyl 2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate

C24H20O5 — CID 23736487

IUPACbenzyl 2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate
SMILESCCC(Oc1ccc2c(c1)oc(=O)c1ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C24H20O5/c1-2-21(24(26)27-15-16-8-4-3-5-9-16)28-17-12-13-19-18-10-6-7-11-20(18)23(25)29-22(19)14-17/h3-14,21H,2,15H2,1H3
InChIKeyUIEMDIWPTOWUSA-UHFFFAOYSA-N
MW388.42 g/mol
LogP4.85
Rot. Bonds6

About benzyl 2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate

benzyl 2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate (PubChem CID 23736487) has the molecular formula C24H20O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is benzyl 2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate.

Molecular Properties

Compound Namebenzyl 2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate
PubChem CID23736487
Molecular FormulaC24H20O5
Molecular Weight388.42 g/mol
Exact Mass388.13
IUPAC Namebenzyl 2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate
SMILESCCC(Oc1ccc2c(c1)oc(=O)c1ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C24H20O5/c1-2-21(24(26)27-15-16-8-4-3-5-9-16)28-17-12-13-19-18-10-6-7-11-20(18)23(25)29-22(19)14-17/h3-14,21H,2,15H2,1H3
InChIKeyUIEMDIWPTOWUSA-UHFFFAOYSA-N
XLogP4.85
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl 2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate 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

methyl (2S)-2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate
CID 7085258
ethyl (2S)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxybutanoate
CID 1009323
3-phenylmethoxybenzo[c]chromen-6-one
CID 2787564
(6-oxobenzo[c]chromen-3-yl) 2-(phenylmethoxycarbonylamino)pentanoate
CID 2921184
benzyl (2S)-2-(4-phenylphenoxy)butanoate
CID 7672716
(7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxybutanoate
CID 7229879
benzyl 2-(3-naphthalen-2-yloxy-4-oxochromen-7-yl)oxybutanoate
CID 23879037
methyl (2R)-2-(6-oxobenzo[c]chromen-3-yl)oxy-2-phenylacetate
CID 7345331
3-[(2S)-3-oxobutan-2-yl]oxybenzo[c]chromen-6-one
CID 914972
ethyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate
CID 4187099
ethyl (2R)-2-(4-oxo-2-phenylchromen-7-yl)oxybutanoate
CID 102074481
2-[[2-(6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]butanoic acid
CID 3322999

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate?
The IUPAC name of benzyl 2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate (CID 23736487) is benzyl 2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate.
What is the SMILES notation for benzyl 2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate?
The canonical SMILES for benzyl 2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate is CCC(Oc1ccc2c(c1)oc(=O)c1ccccc12)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate?
The InChIKey is UIEMDIWPTOWUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O5/c1-2-21(24(26)27-15-16-8-4-3-5-9-16)28-17-12-13-19-18-10-6-7-11-20(18)23(25)29-22(19)14-17/h3-14,21H,2,15H2,1H3.
What are the key properties of benzyl 2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate?
benzyl 2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate has a molecular weight of 388.42 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate is sourced from PubChem (CID 23736487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).