benzo[a]phenalen-7-one;2-[bis(2-hydroxyethyl)amino]ethanol

C23H25NO4 — CID 70501506

IUPACbenzo[a]phenalen-7-one;2-[bis(2-hydroxyethyl)amino]ethanol
SMILESO=C1c2ccccc2-c2cccc3cccc1c23.OCCN(CCO)CCO
InChIInChI=1S/C17H10O.C6H15NO3/c18-17-14-8-2-1-7-12(14)13-9-3-5-11-6-4-10-15(17)16(11)13;8-4-1-7(2-5-9)3-6-10/h1-10H;8-10H,1-6H2
InChIKeyTYVQVKZTRVHSJQ-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.32
Rot. Bonds6

About benzo[a]phenalen-7-one;2-[bis(2-hydroxyethyl)amino]ethanol

benzo[a]phenalen-7-one;2-[bis(2-hydroxyethyl)amino]ethanol (PubChem CID 70501506) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is benzo[a]phenalen-7-one;2-[bis(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Namebenzo[a]phenalen-7-one;2-[bis(2-hydroxyethyl)amino]ethanol
PubChem CID70501506
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Namebenzo[a]phenalen-7-one;2-[bis(2-hydroxyethyl)amino]ethanol
SMILESO=C1c2ccccc2-c2cccc3cccc1c23.OCCN(CCO)CCO
InChIInChI=1S/C17H10O.C6H15NO3/c18-17-14-8-2-1-7-12(14)13-9-3-5-11-6-4-10-15(17)16(11)13;8-4-1-7(2-5-9)3-6-10/h1-10H;8-10H,1-6H2
InChIKeyTYVQVKZTRVHSJQ-UHFFFAOYSA-N
XLogP2.32
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzo[a]phenalen-7-one;2-[bis(2-hydroxyethyl)amino]ethanol?
The IUPAC name of benzo[a]phenalen-7-one;2-[bis(2-hydroxyethyl)amino]ethanol (CID 70501506) is benzo[a]phenalen-7-one;2-[bis(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for benzo[a]phenalen-7-one;2-[bis(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for benzo[a]phenalen-7-one;2-[bis(2-hydroxyethyl)amino]ethanol is O=C1c2ccccc2-c2cccc3cccc1c23.OCCN(CCO)CCO.
What is the InChIKey of benzo[a]phenalen-7-one;2-[bis(2-hydroxyethyl)amino]ethanol?
The InChIKey is TYVQVKZTRVHSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10O.C6H15NO3/c18-17-14-8-2-1-7-12(14)13-9-3-5-11-6-4-10-15(17)16(11)13;8-4-1-7(2-5-9)3-6-10/h1-10H;8-10H,1-6H2.
What are the key properties of benzo[a]phenalen-7-one;2-[bis(2-hydroxyethyl)amino]ethanol?
benzo[a]phenalen-7-one;2-[bis(2-hydroxyethyl)amino]ethanol has a molecular weight of 379.46 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[a]phenalen-7-one;2-[bis(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 70501506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).