methyl 3-(3-hydroxy-4-oxochromen-2-yl)-3-(2,3,4-trimethoxyphenyl)propanoate

C22H22O8 — CID 110207568

IUPACmethyl 3-(3-hydroxy-4-oxochromen-2-yl)-3-(2,3,4-trimethoxyphenyl)propanoate
SMILESCOC(=O)CC(c1ccc(OC)c(OC)c1OC)c1oc2ccccc2c(=O)c1O
InChIInChI=1S/C22H22O8/c1-26-16-10-9-12(21(28-3)22(16)29-4)14(11-17(23)27-2)20-19(25)18(24)13-7-5-6-8-15(13)30-20/h5-10,14,25H,11H2,1-4H3
InChIKeyXKRVRVIQASRZJT-UHFFFAOYSA-N
MW414.41 g/mol
LogP3.22
Rot. Bonds7

About methyl 3-(3-hydroxy-4-oxochromen-2-yl)-3-(2,3,4-trimethoxyphenyl)propanoate

methyl 3-(3-hydroxy-4-oxochromen-2-yl)-3-(2,3,4-trimethoxyphenyl)propanoate (PubChem CID 110207568) has the molecular formula C22H22O8 and a molecular weight of 414.41 g/mol. Its IUPAC name is methyl 3-(3-hydroxy-4-oxochromen-2-yl)-3-(2,3,4-trimethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-hydroxy-4-oxochromen-2-yl)-3-(2,3,4-trimethoxyphenyl)propanoate
PubChem CID110207568
Molecular FormulaC22H22O8
Molecular Weight414.41 g/mol
Exact Mass414.13
IUPAC Namemethyl 3-(3-hydroxy-4-oxochromen-2-yl)-3-(2,3,4-trimethoxyphenyl)propanoate
SMILESCOC(=O)CC(c1ccc(OC)c(OC)c1OC)c1oc2ccccc2c(=O)c1O
InChIInChI=1S/C22H22O8/c1-26-16-10-9-12(21(28-3)22(16)29-4)14(11-17(23)27-2)20-19(25)18(24)13-7-5-6-8-15(13)30-20/h5-10,14,25H,11H2,1-4H3
InChIKeyXKRVRVIQASRZJT-UHFFFAOYSA-N
XLogP3.22
TPSA104.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (3S)-3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-4-oxochromen-2-yl)propanoate
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methyl (3S)-3-(3-hydroxy-4-oxochromen-2-yl)-3-(4-hydroxyphenyl)propanoate
CID 124878236
methyl (3S)-3-(3-hydroxy-4-oxochromen-2-yl)-5-methylhexanoate
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4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2,3,4-trimethoxyphenyl)methyl]chromen-2-one
CID 54725152
6-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]-2,3-dimethoxybenzoic acid
CID 97423960
3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(2,3,4-trimethoxyphenyl)propanamide
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methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(2,3,4-trimethoxyphenyl)propanoate
CID 97424067
methyl (3S)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(2,3,4-trimethoxyphenyl)propanoate
CID 97424179
methyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3-hydroxyphenyl)propanoate
CID 99984388
methyl 3-amino-3-(4-methoxynaphthalen-1-yl)propanoate;hydrochloride
CID 2945069
methyl (3S)-3-amino-3-(4-methoxynaphthalen-1-yl)propanoate;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-hydroxy-4-oxochromen-2-yl)-3-(2,3,4-trimethoxyphenyl)propanoate?
The IUPAC name of methyl 3-(3-hydroxy-4-oxochromen-2-yl)-3-(2,3,4-trimethoxyphenyl)propanoate (CID 110207568) is methyl 3-(3-hydroxy-4-oxochromen-2-yl)-3-(2,3,4-trimethoxyphenyl)propanoate.
What is the SMILES notation for methyl 3-(3-hydroxy-4-oxochromen-2-yl)-3-(2,3,4-trimethoxyphenyl)propanoate?
The canonical SMILES for methyl 3-(3-hydroxy-4-oxochromen-2-yl)-3-(2,3,4-trimethoxyphenyl)propanoate is COC(=O)CC(c1ccc(OC)c(OC)c1OC)c1oc2ccccc2c(=O)c1O.
What is the InChIKey of methyl 3-(3-hydroxy-4-oxochromen-2-yl)-3-(2,3,4-trimethoxyphenyl)propanoate?
The InChIKey is XKRVRVIQASRZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O8/c1-26-16-10-9-12(21(28-3)22(16)29-4)14(11-17(23)27-2)20-19(25)18(24)13-7-5-6-8-15(13)30-20/h5-10,14,25H,11H2,1-4H3.
What are the key properties of methyl 3-(3-hydroxy-4-oxochromen-2-yl)-3-(2,3,4-trimethoxyphenyl)propanoate?
methyl 3-(3-hydroxy-4-oxochromen-2-yl)-3-(2,3,4-trimethoxyphenyl)propanoate has a molecular weight of 414.41 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-hydroxy-4-oxochromen-2-yl)-3-(2,3,4-trimethoxyphenyl)propanoate is sourced from PubChem (CID 110207568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).