2-[3-methyl-4,5-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-4-one

C44H38O6 — CID 58757511

IUPAC2-[3-methyl-4,5-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-4-one
SMILESCc1cc(C2CC(=O)c3c(OCc4ccccc4)cc(OCc4ccccc4)cc3O2)cc(OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C44H38O6/c1-31-22-36(23-42(48-29-34-18-10-4-11-19-34)44(31)49-30-35-20-12-5-13-21-35)39-26-38(45)43-40(47-28-33-16-8-3-9-17-33)24-37(25-41(43)50-39)46-27-32-14-6-2-7-15-32/h2-25,39H,26-30H2,1H3
InChIKeyXPCZZJBWWJBZFR-UHFFFAOYSA-N
MW662.78 g/mol
LogP10.02
Rot. Bonds13

About 2-[3-methyl-4,5-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-4-one

2-[3-methyl-4,5-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-4-one (PubChem CID 58757511) has the molecular formula C44H38O6 and a molecular weight of 662.78 g/mol. Its IUPAC name is 2-[3-methyl-4,5-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name2-[3-methyl-4,5-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-4-one
PubChem CID58757511
Molecular FormulaC44H38O6
Molecular Weight662.78 g/mol
Exact Mass662.27
IUPAC Name2-[3-methyl-4,5-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-4-one
SMILESCc1cc(C2CC(=O)c3c(OCc4ccccc4)cc(OCc4ccccc4)cc3O2)cc(OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C44H38O6/c1-31-22-36(23-42(48-29-34-18-10-4-11-19-34)44(31)49-30-35-20-12-5-13-21-35)39-26-38(45)43-40(47-28-33-16-8-3-9-17-33)24-37(25-41(43)50-39)46-27-32-14-6-2-7-15-32/h2-25,39H,26-30H2,1H3
InChIKeyXPCZZJBWWJBZFR-UHFFFAOYSA-N
XLogP10.02
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.78
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4,5-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-4-one?
The IUPAC name of 2-[3-methyl-4,5-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-4-one (CID 58757511) is 2-[3-methyl-4,5-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 2-[3-methyl-4,5-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-4-one?
The canonical SMILES for 2-[3-methyl-4,5-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-4-one is Cc1cc(C2CC(=O)c3c(OCc4ccccc4)cc(OCc4ccccc4)cc3O2)cc(OCc2ccccc2)c1OCc1ccccc1.
What is the InChIKey of 2-[3-methyl-4,5-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-4-one?
The InChIKey is XPCZZJBWWJBZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38O6/c1-31-22-36(23-42(48-29-34-18-10-4-11-19-34)44(31)49-30-35-20-12-5-13-21-35)39-26-38(45)43-40(47-28-33-16-8-3-9-17-33)24-37(25-41(43)50-39)46-27-32-14-6-2-7-15-32/h2-25,39H,26-30H2,1H3.
What are the key properties of 2-[3-methyl-4,5-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-4-one?
2-[3-methyl-4,5-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-4-one has a molecular weight of 662.78 g/mol, XLogP of 10.02, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4,5-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 58757511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).