methyl 2-[4,8-dimethyl-2-oxo-7-(3-phenylprop-2-enoxy)chromen-3-yl]acetate

C23H22O5 — CID 2948493

IUPACmethyl 2-[4,8-dimethyl-2-oxo-7-(3-phenylprop-2-enoxy)chromen-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2ccc(OCC=Cc3ccccc3)c(C)c2oc1=O
InChIInChI=1S/C23H22O5/c1-15-18-11-12-20(27-13-7-10-17-8-5-4-6-9-17)16(2)22(18)28-23(25)19(15)14-21(24)26-3/h4-12H,13-14H2,1-3H3
InChIKeyZFAKSKQBRQFTFM-UHFFFAOYSA-N
MW378.42 g/mol
LogP4.22
Rot. Bonds6

About methyl 2-[4,8-dimethyl-2-oxo-7-(3-phenylprop-2-enoxy)chromen-3-yl]acetate

methyl 2-[4,8-dimethyl-2-oxo-7-(3-phenylprop-2-enoxy)chromen-3-yl]acetate (PubChem CID 2948493) has the molecular formula C23H22O5 and a molecular weight of 378.42 g/mol. Its IUPAC name is methyl 2-[4,8-dimethyl-2-oxo-7-(3-phenylprop-2-enoxy)chromen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4,8-dimethyl-2-oxo-7-(3-phenylprop-2-enoxy)chromen-3-yl]acetate
PubChem CID2948493
Molecular FormulaC23H22O5
Molecular Weight378.42 g/mol
Exact Mass378.15
IUPAC Namemethyl 2-[4,8-dimethyl-2-oxo-7-(3-phenylprop-2-enoxy)chromen-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2ccc(OCC=Cc3ccccc3)c(C)c2oc1=O
InChIInChI=1S/C23H22O5/c1-15-18-11-12-20(27-13-7-10-17-8-5-4-6-9-17)16(2)22(18)28-23(25)19(15)14-21(24)26-3/h4-12H,13-14H2,1-3H3
InChIKeyZFAKSKQBRQFTFM-UHFFFAOYSA-N
XLogP4.22
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 54.22
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-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate
CID 907353
methyl 2-[7-[(2-methoxyphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetate
CID 1332937
methyl 2-[4,8-dimethyl-7-[2-(N-methylanilino)-2-oxoethoxy]-2-oxochromen-3-yl]acetate
CID 1289911
ethyl 2-[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxy-2-phenylacetate
CID 2955561
methyl 2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 889370
8-methyl-7-[(E)-3-phenylprop-2-enoxy]-4-propylchromen-2-one
CID 2299144
4-(4-methoxyphenyl)-8-methyl-7-(3-phenylprop-2-enoxy)chromen-2-one
CID 2926955
2-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetate
CID 7083781
ethyl 3-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]propanoate
CID 1298171
methyl 3-[4,8-dimethyl-7-(naphthalen-1-ylmethoxy)-2-oxochromen-3-yl]propanoate
CID 45271668
2-[7-[(2-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid
CID 155531834
(2R)-2-[3-(carboxymethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxypropanoic acid
CID 907621

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4,8-dimethyl-2-oxo-7-(3-phenylprop-2-enoxy)chromen-3-yl]acetate?
The IUPAC name of methyl 2-[4,8-dimethyl-2-oxo-7-(3-phenylprop-2-enoxy)chromen-3-yl]acetate (CID 2948493) is methyl 2-[4,8-dimethyl-2-oxo-7-(3-phenylprop-2-enoxy)chromen-3-yl]acetate.
What is the SMILES notation for methyl 2-[4,8-dimethyl-2-oxo-7-(3-phenylprop-2-enoxy)chromen-3-yl]acetate?
The canonical SMILES for methyl 2-[4,8-dimethyl-2-oxo-7-(3-phenylprop-2-enoxy)chromen-3-yl]acetate is COC(=O)Cc1c(C)c2ccc(OCC=Cc3ccccc3)c(C)c2oc1=O.
What is the InChIKey of methyl 2-[4,8-dimethyl-2-oxo-7-(3-phenylprop-2-enoxy)chromen-3-yl]acetate?
The InChIKey is ZFAKSKQBRQFTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O5/c1-15-18-11-12-20(27-13-7-10-17-8-5-4-6-9-17)16(2)22(18)28-23(25)19(15)14-21(24)26-3/h4-12H,13-14H2,1-3H3.
What are the key properties of methyl 2-[4,8-dimethyl-2-oxo-7-(3-phenylprop-2-enoxy)chromen-3-yl]acetate?
methyl 2-[4,8-dimethyl-2-oxo-7-(3-phenylprop-2-enoxy)chromen-3-yl]acetate has a molecular weight of 378.42 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4,8-dimethyl-2-oxo-7-(3-phenylprop-2-enoxy)chromen-3-yl]acetate is sourced from PubChem (CID 2948493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).