6-acetyl-5-hydroxy-4-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-3,4-dihydrochromen-2-one

C27H26O7 — CID 91638420

IUPAC6-acetyl-5-hydroxy-4-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-3,4-dihydrochromen-2-one
SMILESCOc1ccc(CCOc2cc(C3CC(=O)Oc4ccc(C(C)=O)c(O)c43)ccc2OC)cc1
InChIInChI=1S/C27H26O7/c1-16(28)20-9-11-23-26(27(20)30)21(15-25(29)34-23)18-6-10-22(32-3)24(14-18)33-13-12-17-4-7-19(31-2)8-5-17/h4-11,14,21,30H,12-13,15H2,1-3H3
InChIKeyZLWHRJDSGHPUQU-UHFFFAOYSA-N
MW462.50 g/mol
LogP4.67
Rot. Bonds8

About 6-acetyl-5-hydroxy-4-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-3,4-dihydrochromen-2-one

6-acetyl-5-hydroxy-4-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-3,4-dihydrochromen-2-one (PubChem CID 91638420) has the molecular formula C27H26O7 and a molecular weight of 462.50 g/mol. Its IUPAC name is 6-acetyl-5-hydroxy-4-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name6-acetyl-5-hydroxy-4-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-3,4-dihydrochromen-2-one
PubChem CID91638420
Molecular FormulaC27H26O7
Molecular Weight462.50 g/mol
Exact Mass462.17
IUPAC Name6-acetyl-5-hydroxy-4-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-3,4-dihydrochromen-2-one
SMILESCOc1ccc(CCOc2cc(C3CC(=O)Oc4ccc(C(C)=O)c(O)c43)ccc2OC)cc1
InChIInChI=1S/C27H26O7/c1-16(28)20-9-11-23-26(27(20)30)21(15-25(29)34-23)18-6-10-22(32-3)24(14-18)33-13-12-17-4-7-19(31-2)8-5-17/h4-11,14,21,30H,12-13,15H2,1-3H3
InChIKeyZLWHRJDSGHPUQU-UHFFFAOYSA-N
XLogP4.67
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-5-hydroxy-4-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-3,4-dihydrochromen-2-one?
The IUPAC name of 6-acetyl-5-hydroxy-4-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-3,4-dihydrochromen-2-one (CID 91638420) is 6-acetyl-5-hydroxy-4-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-3,4-dihydrochromen-2-one.
What is the SMILES notation for 6-acetyl-5-hydroxy-4-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-3,4-dihydrochromen-2-one?
The canonical SMILES for 6-acetyl-5-hydroxy-4-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-3,4-dihydrochromen-2-one is COc1ccc(CCOc2cc(C3CC(=O)Oc4ccc(C(C)=O)c(O)c43)ccc2OC)cc1.
What is the InChIKey of 6-acetyl-5-hydroxy-4-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-3,4-dihydrochromen-2-one?
The InChIKey is ZLWHRJDSGHPUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O7/c1-16(28)20-9-11-23-26(27(20)30)21(15-25(29)34-23)18-6-10-22(32-3)24(14-18)33-13-12-17-4-7-19(31-2)8-5-17/h4-11,14,21,30H,12-13,15H2,1-3H3.
What are the key properties of 6-acetyl-5-hydroxy-4-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-3,4-dihydrochromen-2-one?
6-acetyl-5-hydroxy-4-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-3,4-dihydrochromen-2-one has a molecular weight of 462.50 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-5-hydroxy-4-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-3,4-dihydrochromen-2-one is sourced from PubChem (CID 91638420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).