methyl 3-(4-prop-2-ynoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate

C28H22O8 — CID 75492492

IUPACmethyl 3-(4-prop-2-ynoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
SMILESC#CCOc1ccc(C(CC(=O)OC)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)cc1
InChIInChI=1S/C28H22O8/c1-3-13-35-18-11-9-16(10-12-18)19(14-22(30)34-2)23-25(31)27(33)26(32)24-20(29)15-21(36-28(23)24)17-7-5-4-6-8-17/h1,4-12,15,19,31-33H,13-14H2,2H3
InChIKeyLPTMFBQHYZMNMQ-UHFFFAOYSA-N
MW486.48 g/mol
LogP4.28
Rot. Bonds7

About methyl 3-(4-prop-2-ynoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate

methyl 3-(4-prop-2-ynoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate (PubChem CID 75492492) has the molecular formula C28H22O8 and a molecular weight of 486.48 g/mol. Its IUPAC name is methyl 3-(4-prop-2-ynoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-prop-2-ynoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
PubChem CID75492492
Molecular FormulaC28H22O8
Molecular Weight486.48 g/mol
Exact Mass486.13
IUPAC Namemethyl 3-(4-prop-2-ynoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
SMILESC#CCOc1ccc(C(CC(=O)OC)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)cc1
InChIInChI=1S/C28H22O8/c1-3-13-35-18-11-9-16(10-12-18)19(14-22(30)34-2)23-25(31)27(33)26(32)24-20(29)15-21(36-28(23)24)17-7-5-4-6-8-17/h1,4-12,15,19,31-33H,13-14H2,2H3
InChIKeyLPTMFBQHYZMNMQ-UHFFFAOYSA-N
XLogP4.28
TPSA126.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 98885458
methyl (3R)-3-pyridin-4-yl-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488872
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488937
methyl (3R)-3-(3,4-difluorophenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488210
methyl (3R)-3-(3-hydroxy-4-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488005
methyl 3-thiophen-3-yl-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 75492147
methyl (3R)-3-pyridin-3-yl-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488572
methyl (3R)-3-(2-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488889
methyl 3-(3-methoxy-4-propan-2-yloxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 75491566
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 5-methyl-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)hexanoate
CID 75491051

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-prop-2-ynoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate?
The IUPAC name of methyl 3-(4-prop-2-ynoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate (CID 75492492) is methyl 3-(4-prop-2-ynoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate.
What is the SMILES notation for methyl 3-(4-prop-2-ynoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate?
The canonical SMILES for methyl 3-(4-prop-2-ynoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate is C#CCOc1ccc(C(CC(=O)OC)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)cc1.
What is the InChIKey of methyl 3-(4-prop-2-ynoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate?
The InChIKey is LPTMFBQHYZMNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O8/c1-3-13-35-18-11-9-16(10-12-18)19(14-22(30)34-2)23-25(31)27(33)26(32)24-20(29)15-21(36-28(23)24)17-7-5-4-6-8-17/h1,4-12,15,19,31-33H,13-14H2,2H3.
What are the key properties of methyl 3-(4-prop-2-ynoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate?
methyl 3-(4-prop-2-ynoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate has a molecular weight of 486.48 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-prop-2-ynoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate is sourced from PubChem (CID 75492492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).