methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-4-phenylbutanoate

C25H22O5 — CID 10668804

IUPACmethyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-4-phenylbutanoate
SMILESCOC(=O)C(CCc1ccccc1)c1ccc2c(c1O)C(=O)c1c(O)cccc1C2
InChIInChI=1S/C25H22O5/c1-30-25(29)19(12-10-15-6-3-2-4-7-15)18-13-11-17-14-16-8-5-9-20(26)21(16)24(28)22(17)23(18)27/h2-9,11,13,19,26-27H,10,12,14H2,1H3
InChIKeyGCIKYXOLEUHQLT-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.12
Rot. Bonds5

About methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-4-phenylbutanoate

methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-4-phenylbutanoate (PubChem CID 10668804) has the molecular formula C25H22O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-4-phenylbutanoate
PubChem CID10668804
Molecular FormulaC25H22O5
Molecular Weight402.45 g/mol
Exact Mass402.15
IUPAC Namemethyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-4-phenylbutanoate
SMILESCOC(=O)C(CCc1ccccc1)c1ccc2c(c1O)C(=O)c1c(O)cccc1C2
InChIInChI=1S/C25H22O5/c1-30-25(29)19(12-10-15-6-3-2-4-7-15)18-13-11-17-14-16-8-5-9-20(26)21(16)24(28)22(17)23(18)27/h2-9,11,13,19,26-27H,10,12,14H2,1H3
InChIKeyGCIKYXOLEUHQLT-UHFFFAOYSA-N
XLogP4.12
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-4-phenylbutanoate?
The IUPAC name of methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-4-phenylbutanoate (CID 10668804) is methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-4-phenylbutanoate.
What is the SMILES notation for methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-4-phenylbutanoate?
The canonical SMILES for methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-4-phenylbutanoate is COC(=O)C(CCc1ccccc1)c1ccc2c(c1O)C(=O)c1c(O)cccc1C2.
What is the InChIKey of methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-4-phenylbutanoate?
The InChIKey is GCIKYXOLEUHQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O5/c1-30-25(29)19(12-10-15-6-3-2-4-7-15)18-13-11-17-14-16-8-5-9-20(26)21(16)24(28)22(17)23(18)27/h2-9,11,13,19,26-27H,10,12,14H2,1H3.
What are the key properties of methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-4-phenylbutanoate?
methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-4-phenylbutanoate has a molecular weight of 402.45 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-4-phenylbutanoate is sourced from PubChem (CID 10668804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).