[5-(5-hydroxy-4-oxo-3,7-diphenoxychromen-2-yl)-2-phenoxyphenoxy]methyl pentanoate

C39H32O9 — CID 25182457

IUPAC[5-(5-hydroxy-4-oxo-3,7-diphenoxychromen-2-yl)-2-phenoxyphenoxy]methyl pentanoate
SMILESCCCCC(=O)OCOc1cc(-c2oc3cc(Oc4ccccc4)cc(O)c3c(=O)c2Oc2ccccc2)ccc1Oc1ccccc1
InChIInChI=1S/C39H32O9/c1-2-3-19-35(41)44-25-43-33-22-26(20-21-32(33)46-28-15-9-5-10-16-28)38-39(47-29-17-11-6-12-18-29)37(42)36-31(40)23-30(24-34(36)48-38)45-27-13-7-4-8-14-27/h4-18,20-24,40H,2-3,19,25H2,1H3
InChIKeyDCKHZJAELVCKTG-UHFFFAOYSA-N
MW644.68 g/mol
LogP9.61
Rot. Bonds13

About [5-(5-hydroxy-4-oxo-3,7-diphenoxychromen-2-yl)-2-phenoxyphenoxy]methyl pentanoate

[5-(5-hydroxy-4-oxo-3,7-diphenoxychromen-2-yl)-2-phenoxyphenoxy]methyl pentanoate (PubChem CID 25182457) has the molecular formula C39H32O9 and a molecular weight of 644.68 g/mol. Its IUPAC name is [5-(5-hydroxy-4-oxo-3,7-diphenoxychromen-2-yl)-2-phenoxyphenoxy]methyl pentanoate.

Molecular Properties

Compound Name[5-(5-hydroxy-4-oxo-3,7-diphenoxychromen-2-yl)-2-phenoxyphenoxy]methyl pentanoate
PubChem CID25182457
Molecular FormulaC39H32O9
Molecular Weight644.68 g/mol
Exact Mass644.20
IUPAC Name[5-(5-hydroxy-4-oxo-3,7-diphenoxychromen-2-yl)-2-phenoxyphenoxy]methyl pentanoate
SMILESCCCCC(=O)OCOc1cc(-c2oc3cc(Oc4ccccc4)cc(O)c3c(=O)c2Oc2ccccc2)ccc1Oc1ccccc1
InChIInChI=1S/C39H32O9/c1-2-3-19-35(41)44-25-43-33-22-26(20-21-32(33)46-28-15-9-5-10-16-28)38-39(47-29-17-11-6-12-18-29)37(42)36-31(40)23-30(24-34(36)48-38)45-27-13-7-4-8-14-27/h4-18,20-24,40H,2-3,19,25H2,1H3
InChIKeyDCKHZJAELVCKTG-UHFFFAOYSA-N
XLogP9.61
TPSA113.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.68
LogP ≤ 59.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-7-phenylmethoxy-3-propoxychromen-4-one
CID 145041816
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-4-oxo-7-phenylmethoxychromen-3-yl] methanesulfonate
CID 11607081
2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-3-(2-methylpropoxy)-7-phenylmethoxychromen-4-one
CID 145041831
2-[3-[[2-[3,4-bis(methoxymethylperoxy)phenyl]-3,7-bis(methoxymethylperoxy)-4-oxochromen-5-yl]oxymethoxy]-4-(methoxymethylperoxy)phenyl]-5-hydroxy-3,7-bis(methoxymethylperoxy)chromen-4-one
CID 122579853
[4-[3,5-dihydroxy-7-[(Z)-octadec-9-enoyl]oxy-4-oxochromen-2-yl]-2-[(Z)-octadec-9-enoyl]oxyphenyl] (Z)-octadec-9-enoate
CID 132548559
3-butoxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 118711941
1-O-benzyl 6-O-[2-(4-hydroxy-3-phenylmethoxyphenyl)-4-oxochromen-3-yl] hexanedioate;ethane
CID 144602628
[2-(3,4-disulfooxyphenyl)-3-hydroperoxy-5-[[5-(5-hydroxy-4-oxo-3,7-disulfooxychromen-2-yl)-2-sulfooxyphenoxy]methoxy]-4-oxochromen-7-yl] hydrogen sulfate
CID 122579836
2-(3,4-dimethoxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one;methoxymethane
CID 68984342
[(3R,5S,6S)-3,4,5-tribenzoyloxy-6-[2-(4-butoxy-3-hydroxyphenyl)-5-hydroxy-3-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate
CID 118970575
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] butanoate
CID 5482938

Frequently Asked Questions

What is the IUPAC name of [5-(5-hydroxy-4-oxo-3,7-diphenoxychromen-2-yl)-2-phenoxyphenoxy]methyl pentanoate?
The IUPAC name of [5-(5-hydroxy-4-oxo-3,7-diphenoxychromen-2-yl)-2-phenoxyphenoxy]methyl pentanoate (CID 25182457) is [5-(5-hydroxy-4-oxo-3,7-diphenoxychromen-2-yl)-2-phenoxyphenoxy]methyl pentanoate.
What is the SMILES notation for [5-(5-hydroxy-4-oxo-3,7-diphenoxychromen-2-yl)-2-phenoxyphenoxy]methyl pentanoate?
The canonical SMILES for [5-(5-hydroxy-4-oxo-3,7-diphenoxychromen-2-yl)-2-phenoxyphenoxy]methyl pentanoate is CCCCC(=O)OCOc1cc(-c2oc3cc(Oc4ccccc4)cc(O)c3c(=O)c2Oc2ccccc2)ccc1Oc1ccccc1.
What is the InChIKey of [5-(5-hydroxy-4-oxo-3,7-diphenoxychromen-2-yl)-2-phenoxyphenoxy]methyl pentanoate?
The InChIKey is DCKHZJAELVCKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32O9/c1-2-3-19-35(41)44-25-43-33-22-26(20-21-32(33)46-28-15-9-5-10-16-28)38-39(47-29-17-11-6-12-18-29)37(42)36-31(40)23-30(24-34(36)48-38)45-27-13-7-4-8-14-27/h4-18,20-24,40H,2-3,19,25H2,1H3.
What are the key properties of [5-(5-hydroxy-4-oxo-3,7-diphenoxychromen-2-yl)-2-phenoxyphenoxy]methyl pentanoate?
[5-(5-hydroxy-4-oxo-3,7-diphenoxychromen-2-yl)-2-phenoxyphenoxy]methyl pentanoate has a molecular weight of 644.68 g/mol, XLogP of 9.61, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-hydroxy-4-oxo-3,7-diphenoxychromen-2-yl)-2-phenoxyphenoxy]methyl pentanoate is sourced from PubChem (CID 25182457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).