benzyl 2-(9-hydroxy-10-oxophenanthren-9-yl)acetate

C23H18O4 — CID 163088003

IUPACbenzyl 2-(9-hydroxy-10-oxophenanthren-9-yl)acetate
SMILESO=C(CC1(O)C(=O)c2ccccc2-c2ccccc21)OCc1ccccc1
InChIInChI=1S/C23H18O4/c24-21(27-15-16-8-2-1-3-9-16)14-23(26)20-13-7-6-11-18(20)17-10-4-5-12-19(17)22(23)25/h1-13,26H,14-15H2
InChIKeyUNHYCIHISZXHHX-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.87
Rot. Bonds4

About benzyl 2-(9-hydroxy-10-oxophenanthren-9-yl)acetate

benzyl 2-(9-hydroxy-10-oxophenanthren-9-yl)acetate (PubChem CID 163088003) has the molecular formula C23H18O4 and a molecular weight of 358.39 g/mol. Its IUPAC name is benzyl 2-(9-hydroxy-10-oxophenanthren-9-yl)acetate.

Molecular Properties

Compound Namebenzyl 2-(9-hydroxy-10-oxophenanthren-9-yl)acetate
PubChem CID163088003
Molecular FormulaC23H18O4
Molecular Weight358.39 g/mol
Exact Mass358.12
IUPAC Namebenzyl 2-(9-hydroxy-10-oxophenanthren-9-yl)acetate
SMILESO=C(CC1(O)C(=O)c2ccccc2-c2ccccc21)OCc1ccccc1
InChIInChI=1S/C23H18O4/c24-21(27-15-16-8-2-1-3-9-16)14-23(26)20-13-7-6-11-18(20)17-10-4-5-12-19(17)22(23)25/h1-13,26H,14-15H2
InChIKeyUNHYCIHISZXHHX-UHFFFAOYSA-N
XLogP3.87
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(9-hydroxy-10-oxophenanthren-9-yl)acetate?
The IUPAC name of benzyl 2-(9-hydroxy-10-oxophenanthren-9-yl)acetate (CID 163088003) is benzyl 2-(9-hydroxy-10-oxophenanthren-9-yl)acetate.
What is the SMILES notation for benzyl 2-(9-hydroxy-10-oxophenanthren-9-yl)acetate?
The canonical SMILES for benzyl 2-(9-hydroxy-10-oxophenanthren-9-yl)acetate is O=C(CC1(O)C(=O)c2ccccc2-c2ccccc21)OCc1ccccc1.
What is the InChIKey of benzyl 2-(9-hydroxy-10-oxophenanthren-9-yl)acetate?
The InChIKey is UNHYCIHISZXHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O4/c24-21(27-15-16-8-2-1-3-9-16)14-23(26)20-13-7-6-11-18(20)17-10-4-5-12-19(17)22(23)25/h1-13,26H,14-15H2.
What are the key properties of benzyl 2-(9-hydroxy-10-oxophenanthren-9-yl)acetate?
benzyl 2-(9-hydroxy-10-oxophenanthren-9-yl)acetate has a molecular weight of 358.39 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(9-hydroxy-10-oxophenanthren-9-yl)acetate is sourced from PubChem (CID 163088003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).