2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetate

C16H11O5- — CID 5140703

IUPAC2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetate
SMILESCc1c(OCC(=O)[O-])ccc2c1oc(=O)c1ccccc12
InChIInChI=1S/C16H12O5/c1-9-13(20-8-14(17)18)7-6-11-10-4-2-3-5-12(10)16(19)21-15(9)11/h2-7H,8H2,1H3,(H,17,18)/p-1
InChIKeyWADNBVMGEJFFIZ-UHFFFAOYSA-M
MW283.26 g/mol
LogP1.38
Rot. Bonds3

About 2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetate

2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetate (PubChem CID 5140703) has the molecular formula C16H11O5- and a molecular weight of 283.26 g/mol. Its IUPAC name is 2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetate.

Molecular Properties

Compound Name2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetate
PubChem CID5140703
Molecular FormulaC16H11O5-
Molecular Weight283.26 g/mol
Exact Mass283.06
IUPAC Name2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetate
SMILESCc1c(OCC(=O)[O-])ccc2c1oc(=O)c1ccccc12
InChIInChI=1S/C16H12O5/c1-9-13(20-8-14(17)18)7-6-11-10-4-2-3-5-12(10)16(19)21-15(9)11/h2-7H,8H2,1H3,(H,17,18)/p-1
InChIKeyWADNBVMGEJFFIZ-UHFFFAOYSA-M
XLogP1.38
TPSA79.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.26
LogP ≤ 51.38
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'}

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Related Compounds

2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetamide;hydrate
CID 51059911
3-(2-chloroprop-2-enoxy)-4-methylbenzo[c]chromen-6-one
CID 2062930
5-methyl-4-[(4-methyl-6-oxobenzo[c]chromen-3-yl)oxymethyl]furan-2-carboxylate
CID 7001864
(2S)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]propanoic acid
CID 6851445
4-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzo[c]chromen-6-one
CID 2277386
N-[3-(dimethylamino)propyl]-2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetamide
CID 4911936
3-methoxy-4-methylbenzo[c]chromen-6-one
CID 681437
8-methoxy-4-methyl-3-phenacyloxybenzo[c]chromen-6-one
CID 2185542
N-(3-imidazol-1-ylpropyl)-2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetamide
CID 4973651
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetamide
CID 2389301
5-(carbamoylamino)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]pentanoic acid
CID 3441402
N-(3-hydroxypropyl)-3-methyl-2-[[2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]acetyl]amino]butanamide
CID 73400872

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetate?
The IUPAC name of 2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetate (CID 5140703) is 2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetate.
What is the SMILES notation for 2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetate?
The canonical SMILES for 2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetate is Cc1c(OCC(=O)[O-])ccc2c1oc(=O)c1ccccc12.
What is the InChIKey of 2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetate?
The InChIKey is WADNBVMGEJFFIZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12O5/c1-9-13(20-8-14(17)18)7-6-11-10-4-2-3-5-12(10)16(19)21-15(9)11/h2-7H,8H2,1H3,(H,17,18)/p-1.
What are the key properties of 2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetate?
2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetate has a molecular weight of 283.26 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetate is sourced from PubChem (CID 5140703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).