methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]propanoate

C32H29NO10 — CID 75492526

IUPACmethyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]propanoate
SMILESCOC(=O)CC(c1cc2ccccc2n(CC(C)C)c1=O)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12
InChIInChI=1S/C32H29NO10/c1-15(2)14-33-20-7-5-4-6-16(20)10-19(32(33)41)18(12-25(38)42-3)26-23(36)13-24(37)27-28(39)29(40)30(43-31(26)27)17-8-9-21(34)22(35)11-17/h4-11,13,15,18,34-37,40H,12,14H2,1-3H3
InChIKeyAKFIYHMFNQEARU-UHFFFAOYSA-N
MW587.58 g/mol
LogP4.65
Rot. Bonds7

About methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]propanoate

methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]propanoate (PubChem CID 75492526) has the molecular formula C32H29NO10 and a molecular weight of 587.58 g/mol. Its IUPAC name is methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]propanoate
PubChem CID75492526
Molecular FormulaC32H29NO10
Molecular Weight587.58 g/mol
Exact Mass587.18
IUPAC Namemethyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]propanoate
SMILESCOC(=O)CC(c1cc2ccccc2n(CC(C)C)c1=O)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12
InChIInChI=1S/C32H29NO10/c1-15(2)14-33-20-7-5-4-6-16(20)10-19(32(33)41)18(12-25(38)42-3)26-23(36)13-24(37)27-28(39)29(40)30(43-31(26)27)17-8-9-21(34)22(35)11-17/h4-11,13,15,18,34-37,40H,12,14H2,1-3H3
InChIKeyAKFIYHMFNQEARU-UHFFFAOYSA-N
XLogP4.65
TPSA179.66 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.58
LogP ≤ 54.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]propanoate?
The IUPAC name of methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]propanoate (CID 75492526) is methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]propanoate?
The canonical SMILES for methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]propanoate is COC(=O)CC(c1cc2ccccc2n(CC(C)C)c1=O)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12.
What is the InChIKey of methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]propanoate?
The InChIKey is AKFIYHMFNQEARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO10/c1-15(2)14-33-20-7-5-4-6-16(20)10-19(32(33)41)18(12-25(38)42-3)26-23(36)13-24(37)27-28(39)29(40)30(43-31(26)27)17-8-9-21(34)22(35)11-17/h4-11,13,15,18,34-37,40H,12,14H2,1-3H3.
What are the key properties of methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]propanoate?
methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]propanoate has a molecular weight of 587.58 g/mol, XLogP of 4.65, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]propanoate is sourced from PubChem (CID 75492526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).