2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-7-phenylmethoxy-3-propoxychromen-4-one

C39H34O7 — CID 145041816

IUPAC2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-7-phenylmethoxy-3-propoxychromen-4-one
SMILESCCCOc1c(-c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)oc2cc(OCc3ccccc3)cc(O)c2c1=O
InChIInChI=1S/C39H34O7/c1-2-20-42-39-37(41)36-32(40)22-31(43-24-27-12-6-3-7-13-27)23-35(36)46-38(39)30-18-19-33(44-25-28-14-8-4-9-15-28)34(21-30)45-26-29-16-10-5-11-17-29/h3-19,21-23,40H,2,20,24-26H2,1H3
InChIKeyDMMAFQRSCIYTHX-UHFFFAOYSA-N
MW614.69 g/mol
LogP8.69
Rot. Bonds13

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

2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-7-phenylmethoxy-3-propoxychromen-4-one (PubChem CID 145041816) has the molecular formula C39H34O7 and a molecular weight of 614.69 g/mol. Its IUPAC name is 2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-7-phenylmethoxy-3-propoxychromen-4-one.

Molecular Properties

Compound Name2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-7-phenylmethoxy-3-propoxychromen-4-one
PubChem CID145041816
Molecular FormulaC39H34O7
Molecular Weight614.69 g/mol
Exact Mass614.23
IUPAC Name2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-7-phenylmethoxy-3-propoxychromen-4-one
SMILESCCCOc1c(-c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)oc2cc(OCc3ccccc3)cc(O)c2c1=O
InChIInChI=1S/C39H34O7/c1-2-20-42-39-37(41)36-32(40)22-31(43-24-27-12-6-3-7-13-27)23-35(36)46-38(39)30-18-19-33(44-25-28-14-8-4-9-15-28)34(21-30)45-26-29-16-10-5-11-17-29/h3-19,21-23,40H,2,20,24-26H2,1H3
InChIKeyDMMAFQRSCIYTHX-UHFFFAOYSA-N
XLogP8.69
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.69
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-3,7-bis(phenylmethoxy)chromen-4-one
CID 11181398
2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-3-(2-methylpropoxy)-7-phenylmethoxychromen-4-one
CID 145041831
[2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-oxo-7-phenylmethoxychromen-3-yl] methanesulfonate
CID 11607081
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis(phenylmethoxy)chromen-4-one
CID 11443055
5-hydroxy-3-methoxy-7-phenylmethoxy-2-[3,4,5-tris(phenylmethoxy)phenyl]chromen-4-one
CID 142688399
2-[3-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]-4-phenylmethoxyphenyl]-5-hydroxy-3,7-bis(phenylmethoxy)chromen-4-one
CID 67984200
[2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-oxo-7-phenylmethoxychromen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 42632023
2-[3,4-bis(phenylmethoxy)phenyl]-5-[2-(diethylamino)ethoxy]-3-methoxy-7-phenylmethoxychromen-4-one
CID 142688389
3,5-dihydroxy-7-phenylmethoxy-2-(4-phenylmethoxyphenyl)chromen-4-one
CID 12775837
5-hydroxy-2-(4-hydroxyphenyl)-3-methyl-7-phenylmethoxychromen-4-one
CID 91601169
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-propoxychromen-4-one
CID 91669171
7-[2-(diethylamino)ethoxy]-5-hydroxy-3-methoxy-2-[3,4,5-tris(phenylmethoxy)phenyl]chromen-4-one
CID 142688417

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-7-phenylmethoxy-3-propoxychromen-4-one?
The IUPAC name of 2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-7-phenylmethoxy-3-propoxychromen-4-one (CID 145041816) is 2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-7-phenylmethoxy-3-propoxychromen-4-one.
What is the SMILES notation for 2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-7-phenylmethoxy-3-propoxychromen-4-one?
The canonical SMILES for 2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-7-phenylmethoxy-3-propoxychromen-4-one is CCCOc1c(-c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)oc2cc(OCc3ccccc3)cc(O)c2c1=O.
What is the InChIKey of 2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-7-phenylmethoxy-3-propoxychromen-4-one?
The InChIKey is DMMAFQRSCIYTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34O7/c1-2-20-42-39-37(41)36-32(40)22-31(43-24-27-12-6-3-7-13-27)23-35(36)46-38(39)30-18-19-33(44-25-28-14-8-4-9-15-28)34(21-30)45-26-29-16-10-5-11-17-29/h3-19,21-23,40H,2,20,24-26H2,1H3.
What are the key properties of 2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-7-phenylmethoxy-3-propoxychromen-4-one?
2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-7-phenylmethoxy-3-propoxychromen-4-one has a molecular weight of 614.69 g/mol, XLogP of 8.69, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-7-phenylmethoxy-3-propoxychromen-4-one is sourced from PubChem (CID 145041816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).