methyl 3-(3-methoxy-4-propan-2-yloxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate

C29H28O9 — CID 75491566

IUPACmethyl 3-(3-methoxy-4-propan-2-yloxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
SMILESCOC(=O)CC(c1ccc(OC(C)C)c(OC)c1)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12
InChIInChI=1S/C29H28O9/c1-15(2)37-20-11-10-17(12-22(20)35-3)18(13-23(31)36-4)24-26(32)28(34)27(33)25-19(30)14-21(38-29(24)25)16-8-6-5-7-9-16/h5-12,14-15,18,32-34H,13H2,1-4H3
InChIKeyPJYSBULDKRGUNQ-UHFFFAOYSA-N
MW520.53 g/mol
LogP5.07
Rot. Bonds8

About methyl 3-(3-methoxy-4-propan-2-yloxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate

methyl 3-(3-methoxy-4-propan-2-yloxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate (PubChem CID 75491566) has the molecular formula C29H28O9 and a molecular weight of 520.53 g/mol. Its IUPAC name is methyl 3-(3-methoxy-4-propan-2-yloxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-methoxy-4-propan-2-yloxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
PubChem CID75491566
Molecular FormulaC29H28O9
Molecular Weight520.53 g/mol
Exact Mass520.17
IUPAC Namemethyl 3-(3-methoxy-4-propan-2-yloxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
SMILESCOC(=O)CC(c1ccc(OC(C)C)c(OC)c1)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12
InChIInChI=1S/C29H28O9/c1-15(2)37-20-11-10-17(12-22(20)35-3)18(13-23(31)36-4)24-26(32)28(34)27(33)25-19(30)14-21(38-29(24)25)16-8-6-5-7-9-16/h5-12,14-15,18,32-34H,13H2,1-4H3
InChIKeyPJYSBULDKRGUNQ-UHFFFAOYSA-N
XLogP5.07
TPSA135.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.53
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-3-(3,4-dimethoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488937
methyl (3R)-3-(3-hydroxy-4-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488005
methyl (3R)-3-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 98885665
methyl (3R)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(2,4,5-trimethoxyphenyl)propanoate
CID 97488332
methyl (3R)-3-(2-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488889
methyl (3R)-3-(3,4-difluorophenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488210
methyl (3R)-3-pyridin-4-yl-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488872
methyl 3-thiophen-3-yl-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 75492147
methyl (3R)-3-(2,3-dimethoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488874
8-[(1R)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-5,6,7-trihydroxy-2-phenylchromen-4-one
CID 99992509
methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoate
CID 97425168
methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 97425633

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methoxy-4-propan-2-yloxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate?
The IUPAC name of methyl 3-(3-methoxy-4-propan-2-yloxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate (CID 75491566) is methyl 3-(3-methoxy-4-propan-2-yloxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate.
What is the SMILES notation for methyl 3-(3-methoxy-4-propan-2-yloxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate?
The canonical SMILES for methyl 3-(3-methoxy-4-propan-2-yloxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate is COC(=O)CC(c1ccc(OC(C)C)c(OC)c1)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12.
What is the InChIKey of methyl 3-(3-methoxy-4-propan-2-yloxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate?
The InChIKey is PJYSBULDKRGUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O9/c1-15(2)37-20-11-10-17(12-22(20)35-3)18(13-23(31)36-4)24-26(32)28(34)27(33)25-19(30)14-21(38-29(24)25)16-8-6-5-7-9-16/h5-12,14-15,18,32-34H,13H2,1-4H3.
What are the key properties of methyl 3-(3-methoxy-4-propan-2-yloxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate?
methyl 3-(3-methoxy-4-propan-2-yloxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate has a molecular weight of 520.53 g/mol, XLogP of 5.07, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methoxy-4-propan-2-yloxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate is sourced from PubChem (CID 75491566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).