methyl (3S)-3-[7-methoxy-3-(4-methoxyphenyl)-4-oxochromen-8-yl]-3-phenylpropanoate

C27H24O6 — CID 97045720

IUPACmethyl (3S)-3-[7-methoxy-3-(4-methoxyphenyl)-4-oxochromen-8-yl]-3-phenylpropanoate
SMILESCOC(=O)C[C@@H](c1ccccc1)c1c(OC)ccc2c(=O)c(-c3ccc(OC)cc3)coc12
InChIInChI=1S/C27H24O6/c1-30-19-11-9-18(10-12-19)22-16-33-27-20(26(22)29)13-14-23(31-2)25(27)21(15-24(28)32-3)17-7-5-4-6-8-17/h4-14,16,21H,15H2,1-3H3/t21-/m0/s1
InChIKeyGANPZDPJBQGNNC-NRFANRHFSA-N
MW444.48 g/mol
LogP5.17
Rot. Bonds7

About methyl (3S)-3-[7-methoxy-3-(4-methoxyphenyl)-4-oxochromen-8-yl]-3-phenylpropanoate

methyl (3S)-3-[7-methoxy-3-(4-methoxyphenyl)-4-oxochromen-8-yl]-3-phenylpropanoate (PubChem CID 97045720) has the molecular formula C27H24O6 and a molecular weight of 444.48 g/mol. Its IUPAC name is methyl (3S)-3-[7-methoxy-3-(4-methoxyphenyl)-4-oxochromen-8-yl]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[7-methoxy-3-(4-methoxyphenyl)-4-oxochromen-8-yl]-3-phenylpropanoate
PubChem CID97045720
Molecular FormulaC27H24O6
Molecular Weight444.48 g/mol
Exact Mass444.16
IUPAC Namemethyl (3S)-3-[7-methoxy-3-(4-methoxyphenyl)-4-oxochromen-8-yl]-3-phenylpropanoate
SMILESCOC(=O)C[C@@H](c1ccccc1)c1c(OC)ccc2c(=O)c(-c3ccc(OC)cc3)coc12
InChIInChI=1S/C27H24O6/c1-30-19-11-9-18(10-12-19)22-16-33-27-20(26(22)29)13-14-23(31-2)25(27)21(15-24(28)32-3)17-7-5-4-6-8-17/h4-14,16,21H,15H2,1-3H3/t21-/m0/s1
InChIKeyGANPZDPJBQGNNC-NRFANRHFSA-N
XLogP5.17
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.48
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (3S)-3-[7-methoxy-3-(4-methoxyphenyl)-4-oxochromen-8-yl]-3-phenylpropanoate with MolForge

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Related Compounds

methyl (3R)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(4-propan-2-yloxyphenyl)propanoate
CID 97424715
methyl (3R)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(4-methylphenyl)propanoate
CID 97424024
methyl (3S)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(2,3,4-trimethoxyphenyl)propanoate
CID 97424179
methyl 4-[1-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-methoxy-3-oxopropyl]benzoate
CID 71826380
methyl (3R)-3-(3,4-dimethylphenyl)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]propanoate
CID 97425392
2-[4-(7,8-dimethoxy-4-oxochromen-3-yl)phenoxy]acetic acid
CID 54135854
8-bromo-7-methoxy-3-(4-methoxyphenyl)chromen-4-one
CID 14044483
methyl (3S)-3-(4-methoxyphenyl)-3-phenylpropanoate
CID 134965407
methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]propanoate
CID 97424866
5-hydroxy-7,8-dimethoxy-3-(4-methoxyphenyl)chromen-4-one
CID 6708795
methyl 3-anilino-3-(4-methoxyphenyl)propanoate
CID 146162562
7-methoxy-3-(4-methoxyphenyl)-6-methylchromen-4-one
CID 57363360

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[7-methoxy-3-(4-methoxyphenyl)-4-oxochromen-8-yl]-3-phenylpropanoate?
The IUPAC name of methyl (3S)-3-[7-methoxy-3-(4-methoxyphenyl)-4-oxochromen-8-yl]-3-phenylpropanoate (CID 97045720) is methyl (3S)-3-[7-methoxy-3-(4-methoxyphenyl)-4-oxochromen-8-yl]-3-phenylpropanoate.
What is the SMILES notation for methyl (3S)-3-[7-methoxy-3-(4-methoxyphenyl)-4-oxochromen-8-yl]-3-phenylpropanoate?
The canonical SMILES for methyl (3S)-3-[7-methoxy-3-(4-methoxyphenyl)-4-oxochromen-8-yl]-3-phenylpropanoate is COC(=O)C[C@@H](c1ccccc1)c1c(OC)ccc2c(=O)c(-c3ccc(OC)cc3)coc12.
What is the InChIKey of methyl (3S)-3-[7-methoxy-3-(4-methoxyphenyl)-4-oxochromen-8-yl]-3-phenylpropanoate?
The InChIKey is GANPZDPJBQGNNC-NRFANRHFSA-N. The full InChI is InChI=1S/C27H24O6/c1-30-19-11-9-18(10-12-19)22-16-33-27-20(26(22)29)13-14-23(31-2)25(27)21(15-24(28)32-3)17-7-5-4-6-8-17/h4-14,16,21H,15H2,1-3H3/t21-/m0/s1.
What are the key properties of methyl (3S)-3-[7-methoxy-3-(4-methoxyphenyl)-4-oxochromen-8-yl]-3-phenylpropanoate?
methyl (3S)-3-[7-methoxy-3-(4-methoxyphenyl)-4-oxochromen-8-yl]-3-phenylpropanoate has a molecular weight of 444.48 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[7-methoxy-3-(4-methoxyphenyl)-4-oxochromen-8-yl]-3-phenylpropanoate is sourced from PubChem (CID 97045720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).