1-O-benzyl 6-O-[2-(4-hydroxy-3-phenylmethoxyphenyl)-4-oxochromen-3-yl] hexanedioate;ethane

C37H36O8 — CID 144602628

IUPAC1-O-benzyl 6-O-[2-(4-hydroxy-3-phenylmethoxyphenyl)-4-oxochromen-3-yl] hexanedioate;ethane
SMILESCC.O=C(CCCCC(=O)Oc1c(-c2ccc(O)c(OCc3ccccc3)c2)oc2ccccc2c1=O)OCc1ccccc1
InChIInChI=1S/C35H30O8.C2H6/c36-28-20-19-26(21-30(28)40-22-24-11-3-1-4-12-24)34-35(33(39)27-15-7-8-16-29(27)42-34)43-32(38)18-10-9-17-31(37)41-23-25-13-5-2-6-14-25;1-2/h1-8,11-16,19-21,36H,9-10,17-18,22-23H2;1-2H3
InChIKeyQYTPBWAZFZPHJJ-UHFFFAOYSA-N
MW608.69 g/mol
LogP7.98
Rot. Bonds12

About 1-O-benzyl 6-O-[2-(4-hydroxy-3-phenylmethoxyphenyl)-4-oxochromen-3-yl] hexanedioate;ethane

1-O-benzyl 6-O-[2-(4-hydroxy-3-phenylmethoxyphenyl)-4-oxochromen-3-yl] hexanedioate;ethane (PubChem CID 144602628) has the molecular formula C37H36O8 and a molecular weight of 608.69 g/mol. Its IUPAC name is 1-O-benzyl 6-O-[2-(4-hydroxy-3-phenylmethoxyphenyl)-4-oxochromen-3-yl] hexanedioate;ethane.

Molecular Properties

Compound Name1-O-benzyl 6-O-[2-(4-hydroxy-3-phenylmethoxyphenyl)-4-oxochromen-3-yl] hexanedioate;ethane
PubChem CID144602628
Molecular FormulaC37H36O8
Molecular Weight608.69 g/mol
Exact Mass608.24
IUPAC Name1-O-benzyl 6-O-[2-(4-hydroxy-3-phenylmethoxyphenyl)-4-oxochromen-3-yl] hexanedioate;ethane
SMILESCC.O=C(CCCCC(=O)Oc1c(-c2ccc(O)c(OCc3ccccc3)c2)oc2ccccc2c1=O)OCc1ccccc1
InChIInChI=1S/C35H30O8.C2H6/c36-28-20-19-26(21-30(28)40-22-24-11-3-1-4-12-24)34-35(33(39)27-15-7-8-16-29(27)42-34)43-32(38)18-10-9-17-31(37)41-23-25-13-5-2-6-14-25;1-2/h1-8,11-16,19-21,36H,9-10,17-18,22-23H2;1-2H3
InChIKeyQYTPBWAZFZPHJJ-UHFFFAOYSA-N
XLogP7.98
TPSA112.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.69
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 6-O-[2-(4-hydroxy-3-phenylmethoxyphenyl)-4-oxochromen-3-yl] hexanedioate;ethane?
The IUPAC name of 1-O-benzyl 6-O-[2-(4-hydroxy-3-phenylmethoxyphenyl)-4-oxochromen-3-yl] hexanedioate;ethane (CID 144602628) is 1-O-benzyl 6-O-[2-(4-hydroxy-3-phenylmethoxyphenyl)-4-oxochromen-3-yl] hexanedioate;ethane.
What is the SMILES notation for 1-O-benzyl 6-O-[2-(4-hydroxy-3-phenylmethoxyphenyl)-4-oxochromen-3-yl] hexanedioate;ethane?
The canonical SMILES for 1-O-benzyl 6-O-[2-(4-hydroxy-3-phenylmethoxyphenyl)-4-oxochromen-3-yl] hexanedioate;ethane is CC.O=C(CCCCC(=O)Oc1c(-c2ccc(O)c(OCc3ccccc3)c2)oc2ccccc2c1=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 6-O-[2-(4-hydroxy-3-phenylmethoxyphenyl)-4-oxochromen-3-yl] hexanedioate;ethane?
The InChIKey is QYTPBWAZFZPHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30O8.C2H6/c36-28-20-19-26(21-30(28)40-22-24-11-3-1-4-12-24)34-35(33(39)27-15-7-8-16-29(27)42-34)43-32(38)18-10-9-17-31(37)41-23-25-13-5-2-6-14-25;1-2/h1-8,11-16,19-21,36H,9-10,17-18,22-23H2;1-2H3.
What are the key properties of 1-O-benzyl 6-O-[2-(4-hydroxy-3-phenylmethoxyphenyl)-4-oxochromen-3-yl] hexanedioate;ethane?
1-O-benzyl 6-O-[2-(4-hydroxy-3-phenylmethoxyphenyl)-4-oxochromen-3-yl] hexanedioate;ethane has a molecular weight of 608.69 g/mol, XLogP of 7.98, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 6-O-[2-(4-hydroxy-3-phenylmethoxyphenyl)-4-oxochromen-3-yl] hexanedioate;ethane is sourced from PubChem (CID 144602628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).