[4-[7-benzoyloxy-5-hydroxy-6-(3-methylbut-2-enyl)-4-oxochromen-3-yl]phenyl] benzoate

C34H26O7 — CID 11635295

IUPAC[4-[7-benzoyloxy-5-hydroxy-6-(3-methylbut-2-enyl)-4-oxochromen-3-yl]phenyl] benzoate
SMILESCC(C)=CCc1c(OC(=O)c2ccccc2)cc2occ(-c3ccc(OC(=O)c4ccccc4)cc3)c(=O)c2c1O
InChIInChI=1S/C34H26O7/c1-21(2)13-18-26-28(41-34(38)24-11-7-4-8-12-24)19-29-30(31(26)35)32(36)27(20-39-29)22-14-16-25(17-15-22)40-33(37)23-9-5-3-6-10-23/h3-17,19-20,35H,18H2,1-2H3
InChIKeyBFHLYXKJBPIKKT-UHFFFAOYSA-N
MW546.58 g/mol
LogP7.11
Rot. Bonds7

About [4-[7-benzoyloxy-5-hydroxy-6-(3-methylbut-2-enyl)-4-oxochromen-3-yl]phenyl] benzoate

[4-[7-benzoyloxy-5-hydroxy-6-(3-methylbut-2-enyl)-4-oxochromen-3-yl]phenyl] benzoate (PubChem CID 11635295) has the molecular formula C34H26O7 and a molecular weight of 546.58 g/mol. Its IUPAC name is [4-[7-benzoyloxy-5-hydroxy-6-(3-methylbut-2-enyl)-4-oxochromen-3-yl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[7-benzoyloxy-5-hydroxy-6-(3-methylbut-2-enyl)-4-oxochromen-3-yl]phenyl] benzoate
PubChem CID11635295
Molecular FormulaC34H26O7
Molecular Weight546.58 g/mol
Exact Mass546.17
IUPAC Name[4-[7-benzoyloxy-5-hydroxy-6-(3-methylbut-2-enyl)-4-oxochromen-3-yl]phenyl] benzoate
SMILESCC(C)=CCc1c(OC(=O)c2ccccc2)cc2occ(-c3ccc(OC(=O)c4ccccc4)cc3)c(=O)c2c1O
InChIInChI=1S/C34H26O7/c1-21(2)13-18-26-28(41-34(38)24-11-7-4-8-12-24)19-29-30(31(26)35)32(36)27(20-39-29)22-14-16-25(17-15-22)40-33(37)23-9-5-3-6-10-23/h3-17,19-20,35H,18H2,1-2H3
InChIKeyBFHLYXKJBPIKKT-UHFFFAOYSA-N
XLogP7.11
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.58
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[7-acetyloxy-5-methoxy-8-(3-methylbut-2-enyl)-4-oxochromen-3-yl]phenyl] acetate
CID 634865
5-hydroxy-7-(methoxymethoxy)-3-phenyl-6-prop-2-enylchromen-4-one
CID 24774548
3-(2,4-dihydroxyphenyl)-5-hydroxy-6-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162974816
(4-oxo-3-phenylchromen-7-yl) 4-[hydroxy(oxido)amino]benzoate
CID 163174040
5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 15719494
5-hydroxy-6,7-dimethoxy-3-(4-methoxyphenyl)chromen-4-one
CID 10830108
[4-(5,7-diacetyloxy-6-methoxy-4-oxochromen-3-yl)phenyl] acetate
CID 162915533
5-hydroxy-2,2-dimethyl-7-[4-(3-methylbut-2-enoxy)phenyl]pyrano[3,2-g]chromen-6-one
CID 5459223
(2R)-4-hydroxy-2-(2-hydroxypropan-2-yl)-6-(4-methoxyphenyl)-9-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-g]chromen-5-one
CID 162876300
5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 25224570
7-ethoxy-3-(4-ethoxyphenyl)-5-hydroxy-6-methoxychromen-4-one
CID 46840811
5-hydroxy-3,7-bis[4-(trifluoromethoxy)phenyl]pyrano[3,2-g]chromene-4,6-dione
CID 127050507

Frequently Asked Questions

What is the IUPAC name of [4-[7-benzoyloxy-5-hydroxy-6-(3-methylbut-2-enyl)-4-oxochromen-3-yl]phenyl] benzoate?
The IUPAC name of [4-[7-benzoyloxy-5-hydroxy-6-(3-methylbut-2-enyl)-4-oxochromen-3-yl]phenyl] benzoate (CID 11635295) is [4-[7-benzoyloxy-5-hydroxy-6-(3-methylbut-2-enyl)-4-oxochromen-3-yl]phenyl] benzoate.
What is the SMILES notation for [4-[7-benzoyloxy-5-hydroxy-6-(3-methylbut-2-enyl)-4-oxochromen-3-yl]phenyl] benzoate?
The canonical SMILES for [4-[7-benzoyloxy-5-hydroxy-6-(3-methylbut-2-enyl)-4-oxochromen-3-yl]phenyl] benzoate is CC(C)=CCc1c(OC(=O)c2ccccc2)cc2occ(-c3ccc(OC(=O)c4ccccc4)cc3)c(=O)c2c1O.
What is the InChIKey of [4-[7-benzoyloxy-5-hydroxy-6-(3-methylbut-2-enyl)-4-oxochromen-3-yl]phenyl] benzoate?
The InChIKey is BFHLYXKJBPIKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26O7/c1-21(2)13-18-26-28(41-34(38)24-11-7-4-8-12-24)19-29-30(31(26)35)32(36)27(20-39-29)22-14-16-25(17-15-22)40-33(37)23-9-5-3-6-10-23/h3-17,19-20,35H,18H2,1-2H3.
What are the key properties of [4-[7-benzoyloxy-5-hydroxy-6-(3-methylbut-2-enyl)-4-oxochromen-3-yl]phenyl] benzoate?
[4-[7-benzoyloxy-5-hydroxy-6-(3-methylbut-2-enyl)-4-oxochromen-3-yl]phenyl] benzoate has a molecular weight of 546.58 g/mol, XLogP of 7.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-benzoyloxy-5-hydroxy-6-(3-methylbut-2-enyl)-4-oxochromen-3-yl]phenyl] benzoate is sourced from PubChem (CID 11635295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).