(5,7-dihydroxy-3-methoxy-4-oxo-2-phenylchromen-8-yl) (Z)-2-methylbut-2-enoate

C21H18O7 — CID 14583402

IUPAC(5,7-dihydroxy-3-methoxy-4-oxo-2-phenylchromen-8-yl) (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)Oc1c(O)cc(O)c2c(=O)c(OC)c(-c3ccccc3)oc12
InChIInChI=1S/C21H18O7/c1-4-11(2)21(25)28-18-14(23)10-13(22)15-16(24)20(26-3)17(27-19(15)18)12-8-6-5-7-9-12/h4-10,22-23H,1-3H3/b11-4-
InChIKeyRRKFFDGUNSJFHI-WCIBSUBMSA-N
MW382.37 g/mol
LogP3.75
Rot. Bonds4

About (5,7-dihydroxy-3-methoxy-4-oxo-2-phenylchromen-8-yl) (Z)-2-methylbut-2-enoate

(5,7-dihydroxy-3-methoxy-4-oxo-2-phenylchromen-8-yl) (Z)-2-methylbut-2-enoate (PubChem CID 14583402) has the molecular formula C21H18O7 and a molecular weight of 382.37 g/mol. Its IUPAC name is (5,7-dihydroxy-3-methoxy-4-oxo-2-phenylchromen-8-yl) (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name(5,7-dihydroxy-3-methoxy-4-oxo-2-phenylchromen-8-yl) (Z)-2-methylbut-2-enoate
PubChem CID14583402
Molecular FormulaC21H18O7
Molecular Weight382.37 g/mol
Exact Mass382.11
IUPAC Name(5,7-dihydroxy-3-methoxy-4-oxo-2-phenylchromen-8-yl) (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)Oc1c(O)cc(O)c2c(=O)c(OC)c(-c3ccccc3)oc12
InChIInChI=1S/C21H18O7/c1-4-11(2)21(25)28-18-14(23)10-13(22)15-16(24)20(26-3)17(27-19(15)18)12-8-6-5-7-9-12/h4-10,22-23H,1-3H3/b11-4-
InChIKeyRRKFFDGUNSJFHI-WCIBSUBMSA-N
XLogP3.75
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxochromen-3-yl] 2-methylbut-2-enoate
CID 74978560
5-hydroxy-3,7-dimethoxy-2-phenylchromen-4-one
CID 139068259
2-(4-bromophenyl)-5,7-dihydroxy-3-methoxy-8-(3-methylbut-2-enyl)chromen-4-one
CID 71660987
3,5,7-trihydroxy-6,8-dimethoxy-2-phenylchromen-4-one
CID 15290459
5,7-dihydroxy-8-methoxy-2-phenylchromen-4-one
CID 5281703
3,5,8-trihydroxy-6,7-dimethoxy-2-phenylchromen-4-one
CID 70253991
5,7-dihydroxy-8-methoxy-2-phenylchromen-4-one;hydrochloride
CID 175431329
[6-acetyloxy-3,7,8-trimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate
CID 10742532
3,5,7-trihydroxy-8-methoxy-2-(4-piperidin-1-ylphenyl)chromen-4-one
CID 165142376
2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3-methoxy-8-methylchromen-4-one
CID 146500533
5-hydroxy-3,7,8-trimethoxy-2-(4-methoxy-3-methylphenyl)chromen-4-one
CID 162848461
3,5,7-trihydroxy-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one
CID 165142365

Frequently Asked Questions

What is the IUPAC name of (5,7-dihydroxy-3-methoxy-4-oxo-2-phenylchromen-8-yl) (Z)-2-methylbut-2-enoate?
The IUPAC name of (5,7-dihydroxy-3-methoxy-4-oxo-2-phenylchromen-8-yl) (Z)-2-methylbut-2-enoate (CID 14583402) is (5,7-dihydroxy-3-methoxy-4-oxo-2-phenylchromen-8-yl) (Z)-2-methylbut-2-enoate.
What is the SMILES notation for (5,7-dihydroxy-3-methoxy-4-oxo-2-phenylchromen-8-yl) (Z)-2-methylbut-2-enoate?
The canonical SMILES for (5,7-dihydroxy-3-methoxy-4-oxo-2-phenylchromen-8-yl) (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)Oc1c(O)cc(O)c2c(=O)c(OC)c(-c3ccccc3)oc12.
What is the InChIKey of (5,7-dihydroxy-3-methoxy-4-oxo-2-phenylchromen-8-yl) (Z)-2-methylbut-2-enoate?
The InChIKey is RRKFFDGUNSJFHI-WCIBSUBMSA-N. The full InChI is InChI=1S/C21H18O7/c1-4-11(2)21(25)28-18-14(23)10-13(22)15-16(24)20(26-3)17(27-19(15)18)12-8-6-5-7-9-12/h4-10,22-23H,1-3H3/b11-4-.
What are the key properties of (5,7-dihydroxy-3-methoxy-4-oxo-2-phenylchromen-8-yl) (Z)-2-methylbut-2-enoate?
(5,7-dihydroxy-3-methoxy-4-oxo-2-phenylchromen-8-yl) (Z)-2-methylbut-2-enoate has a molecular weight of 382.37 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-dihydroxy-3-methoxy-4-oxo-2-phenylchromen-8-yl) (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 14583402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).