[3-(4-methoxyphenyl)-8-methyl-2H-chromen-7-yl] acetate

C38H36O8 — CID 157129087

IUPAC[3-(4-methoxyphenyl)-8-methyl-2H-chromen-7-yl] acetate
SMILESCOc1ccc(C2=Cc3ccc(OC(C)=O)c(C)c3OC2)cc1.COc1ccc(C2=Cc3ccc(OC(C)=O)c(C)c3OC2)cc1
InChIInChI=1S/2C19H18O4/c2*1-12-18(23-13(2)20)9-6-15-10-16(11-22-19(12)15)14-4-7-17(21-3)8-5-14/h2*4-10H,11H2,1-3H3
InChIKeyAIVRQFVGGQRYHN-UHFFFAOYSA-N
MW620.70 g/mol
LogP7.72
Rot. Bonds6

About [3-(4-methoxyphenyl)-8-methyl-2H-chromen-7-yl] acetate

[3-(4-methoxyphenyl)-8-methyl-2H-chromen-7-yl] acetate (PubChem CID 157129087) has the molecular formula C38H36O8 and a molecular weight of 620.70 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-8-methyl-2H-chromen-7-yl] acetate.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-8-methyl-2H-chromen-7-yl] acetate
PubChem CID157129087
Molecular FormulaC38H36O8
Molecular Weight620.70 g/mol
Exact Mass620.24
IUPAC Name[3-(4-methoxyphenyl)-8-methyl-2H-chromen-7-yl] acetate
SMILESCOc1ccc(C2=Cc3ccc(OC(C)=O)c(C)c3OC2)cc1.COc1ccc(C2=Cc3ccc(OC(C)=O)c(C)c3OC2)cc1
InChIInChI=1S/2C19H18O4/c2*1-12-18(23-13(2)20)9-6-15-10-16(11-22-19(12)15)14-4-7-17(21-3)8-5-14/h2*4-10H,11H2,1-3H3
InChIKeyAIVRQFVGGQRYHN-UHFFFAOYSA-N
XLogP7.72
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.70
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-3-(4-methoxyphenyl)-2H-chromene
CID 58678829
[4-[(3S,4S)-7-acetyloxy-4-hydroxy-8-methyl-3,4-dihydro-2H-chromen-3-yl]phenyl] acetate
CID 67268001
[5-(4-methoxyphenyl)furan-2-yl] acetate
CID 56931214
3-(4-ethoxyphenyl)-7-methoxy-2H-chromene
CID 54751719
[4-(4-acetyloxyphenyl)phenyl] 4-methoxybenzoate
CID 166041764
[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl] acetate
CID 144750250
[(3R,4S)-3-(4-acetyloxy-3-methoxyphenyl)-4-hydroxy-8-methyl-3,4-dihydro-2H-chromen-7-yl] acetate
CID 67266738
[5-hydroxy-2-(4-methoxyphenyl)phenyl] acetate
CID 164597980
(2,4-dimethoxy-3-methylphenyl) acetate
CID 10899866
[2-[(4-aminophenoxy)methyl]-2,8-dimethyl-3,4-dihydrochromen-7-yl] acetate
CID 15671139
[8-acetyloxy-3-(4-methoxyphenyl)-2-oxochromen-7-yl] acetate
CID 23371939
[4-(N-[4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]-4-methylanilino)phenyl] acetate
CID 144857344

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-8-methyl-2H-chromen-7-yl] acetate?
The IUPAC name of [3-(4-methoxyphenyl)-8-methyl-2H-chromen-7-yl] acetate (CID 157129087) is [3-(4-methoxyphenyl)-8-methyl-2H-chromen-7-yl] acetate.
What is the SMILES notation for [3-(4-methoxyphenyl)-8-methyl-2H-chromen-7-yl] acetate?
The canonical SMILES for [3-(4-methoxyphenyl)-8-methyl-2H-chromen-7-yl] acetate is COc1ccc(C2=Cc3ccc(OC(C)=O)c(C)c3OC2)cc1.COc1ccc(C2=Cc3ccc(OC(C)=O)c(C)c3OC2)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-8-methyl-2H-chromen-7-yl] acetate?
The InChIKey is AIVRQFVGGQRYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H18O4/c2*1-12-18(23-13(2)20)9-6-15-10-16(11-22-19(12)15)14-4-7-17(21-3)8-5-14/h2*4-10H,11H2,1-3H3.
What are the key properties of [3-(4-methoxyphenyl)-8-methyl-2H-chromen-7-yl] acetate?
[3-(4-methoxyphenyl)-8-methyl-2H-chromen-7-yl] acetate has a molecular weight of 620.70 g/mol, XLogP of 7.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-8-methyl-2H-chromen-7-yl] acetate is sourced from PubChem (CID 157129087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).