benzyl 2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetate

C20H18O5 — CID 974991

IUPACbenzyl 2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1cc(=O)oc2c(C)c(OCC(=O)OCc3ccccc3)ccc12
InChIInChI=1S/C20H18O5/c1-13-10-18(21)25-20-14(2)17(9-8-16(13)20)23-12-19(22)24-11-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3
InChIKeyFZWCTTUGDBJCQV-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.53
Rot. Bonds5

About benzyl 2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetate

benzyl 2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetate (PubChem CID 974991) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is benzyl 2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Namebenzyl 2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetate
PubChem CID974991
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Namebenzyl 2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1cc(=O)oc2c(C)c(OCC(=O)OCc3ccccc3)ccc12
InChIInChI=1S/C20H18O5/c1-13-10-18(21)25-20-14(2)17(9-8-16(13)20)23-12-19(22)24-11-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3
InChIKeyFZWCTTUGDBJCQV-UHFFFAOYSA-N
XLogP3.53
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[8-methyl-2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetate
CID 1331944
2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 8563690
(4,8-dimethyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate
CID 8781718
2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(1-phenylethyl)acetamide
CID 18202496
4-methyl-7-phenylmethoxy-8-propanoylchromen-2-one
CID 904800
propyl 2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetate
CID 2271747
7-[(3-chlorophenyl)methoxy]-4,8-dimethylchromen-2-one
CID 969830
7-[(2-ethoxyphenyl)methoxy]-4,8-dimethylchromen-2-one
CID 8563743
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate
CID 5029758
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate
CID 29394573
4-butyl-8-methyl-7-phenylmethoxychromen-2-one
CID 2902407
ethyl 2-[(4,8-dimethyl-2-oxo-7-phenylmethoxychromen-3-yl)amino]acetate
CID 102381033

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetate?
The IUPAC name of benzyl 2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetate (CID 974991) is benzyl 2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for benzyl 2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for benzyl 2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetate is Cc1cc(=O)oc2c(C)c(OCC(=O)OCc3ccccc3)ccc12.
What is the InChIKey of benzyl 2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetate?
The InChIKey is FZWCTTUGDBJCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c1-13-10-18(21)25-20-14(2)17(9-8-16(13)20)23-12-19(22)24-11-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3.
What are the key properties of benzyl 2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetate?
benzyl 2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetate has a molecular weight of 338.36 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 974991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).