methyl 3-[4,8-dimethyl-7-(naphthalen-1-ylmethoxy)-2-oxochromen-3-yl]propanoate

C26H24O5 — CID 45271668

IUPACmethyl 3-[4,8-dimethyl-7-(naphthalen-1-ylmethoxy)-2-oxochromen-3-yl]propanoate
SMILESCOC(=O)CCc1c(C)c2ccc(OCc3cccc4ccccc34)c(C)c2oc1=O
InChIInChI=1S/C26H24O5/c1-16-20-11-13-23(30-15-19-9-6-8-18-7-4-5-10-22(18)19)17(2)25(20)31-26(28)21(16)12-14-24(27)29-3/h4-11,13H,12,14-15H2,1-3H3
InChIKeyMHUKAIBFCFMMCR-UHFFFAOYSA-N
MW416.47 g/mol
LogP5.25
Rot. Bonds6

About methyl 3-[4,8-dimethyl-7-(naphthalen-1-ylmethoxy)-2-oxochromen-3-yl]propanoate

methyl 3-[4,8-dimethyl-7-(naphthalen-1-ylmethoxy)-2-oxochromen-3-yl]propanoate (PubChem CID 45271668) has the molecular formula C26H24O5 and a molecular weight of 416.47 g/mol. Its IUPAC name is methyl 3-[4,8-dimethyl-7-(naphthalen-1-ylmethoxy)-2-oxochromen-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4,8-dimethyl-7-(naphthalen-1-ylmethoxy)-2-oxochromen-3-yl]propanoate
PubChem CID45271668
Molecular FormulaC26H24O5
Molecular Weight416.47 g/mol
Exact Mass416.16
IUPAC Namemethyl 3-[4,8-dimethyl-7-(naphthalen-1-ylmethoxy)-2-oxochromen-3-yl]propanoate
SMILESCOC(=O)CCc1c(C)c2ccc(OCc3cccc4ccccc34)c(C)c2oc1=O
InChIInChI=1S/C26H24O5/c1-16-20-11-13-23(30-15-19-9-6-8-18-7-4-5-10-22(18)19)17(2)25(20)31-26(28)21(16)12-14-24(27)29-3/h4-11,13H,12,14-15H2,1-3H3
InChIKeyMHUKAIBFCFMMCR-UHFFFAOYSA-N
XLogP5.25
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.47
LogP ≤ 55.25
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

methyl 2-[7-[(2-methoxyphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetate
CID 1332937
methyl 2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 889370
methyl 2-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate
CID 907353
3-[4,8-dimethyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]propanoic acid
CID 71462562
ethyl 3-[7-(2-amino-2-oxoethoxy)-4,8-dimethyl-2-oxochromen-3-yl]propanoate
CID 907650
7-[(2-iodophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one
CID 163862292
2-[7-[(2-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid
CID 155531834
7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-3-(3-oxobutyl)chromen-2-one
CID 163478234
ethyl 3-[7-[(4-ethenylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoate
CID 1296102
7-[(2-methoxyphenyl)methoxy]-3,4,8-trimethylchromen-2-one
CID 800958
2-[4,8-dimethyl-7-(naphthalen-2-ylmethoxy)-2-oxochromen-3-yl]acetate
CID 7083931
ethyl 3-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]propanoate
CID 1298171

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4,8-dimethyl-7-(naphthalen-1-ylmethoxy)-2-oxochromen-3-yl]propanoate?
The IUPAC name of methyl 3-[4,8-dimethyl-7-(naphthalen-1-ylmethoxy)-2-oxochromen-3-yl]propanoate (CID 45271668) is methyl 3-[4,8-dimethyl-7-(naphthalen-1-ylmethoxy)-2-oxochromen-3-yl]propanoate.
What is the SMILES notation for methyl 3-[4,8-dimethyl-7-(naphthalen-1-ylmethoxy)-2-oxochromen-3-yl]propanoate?
The canonical SMILES for methyl 3-[4,8-dimethyl-7-(naphthalen-1-ylmethoxy)-2-oxochromen-3-yl]propanoate is COC(=O)CCc1c(C)c2ccc(OCc3cccc4ccccc34)c(C)c2oc1=O.
What is the InChIKey of methyl 3-[4,8-dimethyl-7-(naphthalen-1-ylmethoxy)-2-oxochromen-3-yl]propanoate?
The InChIKey is MHUKAIBFCFMMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O5/c1-16-20-11-13-23(30-15-19-9-6-8-18-7-4-5-10-22(18)19)17(2)25(20)31-26(28)21(16)12-14-24(27)29-3/h4-11,13H,12,14-15H2,1-3H3.
What are the key properties of methyl 3-[4,8-dimethyl-7-(naphthalen-1-ylmethoxy)-2-oxochromen-3-yl]propanoate?
methyl 3-[4,8-dimethyl-7-(naphthalen-1-ylmethoxy)-2-oxochromen-3-yl]propanoate has a molecular weight of 416.47 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4,8-dimethyl-7-(naphthalen-1-ylmethoxy)-2-oxochromen-3-yl]propanoate is sourced from PubChem (CID 45271668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).