ethane;4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-phenylmethyl]-1H-naphthalen-2-one

C33H38O4 — CID 159170294

IUPACethane;4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-phenylmethyl]-1H-naphthalen-2-one
SMILESCC.CC.CC.O=C1Cc2ccccc2C(O)=C1C(C1=C(O)c2ccccc2CC1=O)c1ccccc1
InChIInChI=1S/C27H20O4.3C2H6/c28-21-14-17-10-4-6-12-19(17)26(30)24(21)23(16-8-2-1-3-9-16)25-22(29)15-18-11-5-7-13-20(18)27(25)31;3*1-2/h1-13,23,30-31H,14-15H2;3*1-2H3
InChIKeyKLPGZXLFIUZYTK-UHFFFAOYSA-N
MW498.66 g/mol
LogP8.04
Rot. Bonds3

About ethane;4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-phenylmethyl]-1H-naphthalen-2-one

ethane;4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-phenylmethyl]-1H-naphthalen-2-one (PubChem CID 159170294) has the molecular formula C33H38O4 and a molecular weight of 498.66 g/mol. Its IUPAC name is ethane;4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-phenylmethyl]-1H-naphthalen-2-one.

Molecular Properties

Compound Nameethane;4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-phenylmethyl]-1H-naphthalen-2-one
PubChem CID159170294
Molecular FormulaC33H38O4
Molecular Weight498.66 g/mol
Exact Mass498.28
IUPAC Nameethane;4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-phenylmethyl]-1H-naphthalen-2-one
SMILESCC.CC.CC.O=C1Cc2ccccc2C(O)=C1C(C1=C(O)c2ccccc2CC1=O)c1ccccc1
InChIInChI=1S/C27H20O4.3C2H6/c28-21-14-17-10-4-6-12-19(17)26(30)24(21)23(16-8-2-1-3-9-16)25-22(29)15-18-11-5-7-13-20(18)27(25)31;3*1-2/h1-13,23,30-31H,14-15H2;3*1-2H3
InChIKeyKLPGZXLFIUZYTK-UHFFFAOYSA-N
XLogP8.04
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.66
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-phenylmethyl]-1H-naphthalen-2-one?
The IUPAC name of ethane;4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-phenylmethyl]-1H-naphthalen-2-one (CID 159170294) is ethane;4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-phenylmethyl]-1H-naphthalen-2-one.
What is the SMILES notation for ethane;4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-phenylmethyl]-1H-naphthalen-2-one?
The canonical SMILES for ethane;4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-phenylmethyl]-1H-naphthalen-2-one is CC.CC.CC.O=C1Cc2ccccc2C(O)=C1C(C1=C(O)c2ccccc2CC1=O)c1ccccc1.
What is the InChIKey of ethane;4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-phenylmethyl]-1H-naphthalen-2-one?
The InChIKey is KLPGZXLFIUZYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20O4.3C2H6/c28-21-14-17-10-4-6-12-19(17)26(30)24(21)23(16-8-2-1-3-9-16)25-22(29)15-18-11-5-7-13-20(18)27(25)31;3*1-2/h1-13,23,30-31H,14-15H2;3*1-2H3.
What are the key properties of ethane;4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-phenylmethyl]-1H-naphthalen-2-one?
ethane;4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-phenylmethyl]-1H-naphthalen-2-one has a molecular weight of 498.66 g/mol, XLogP of 8.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-phenylmethyl]-1H-naphthalen-2-one is sourced from PubChem (CID 159170294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).