3-[3-[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]propyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol

C43H32O4 — CID 101021854

IUPAC3-[3-[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]propyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
SMILESOc1ccc2ccccc2c1-c1c(O)c(CCCc2cc3ccccc3c(-c3c(O)ccc4ccccc34)c2O)cc2ccccc12
InChIInChI=1S/C43H32O4/c44-36-22-20-26-10-1-5-16-32(26)38(36)40-34-18-7-3-12-28(34)24-30(42(40)46)14-9-15-31-25-29-13-4-8-19-35(29)41(43(31)47)39-33-17-6-2-11-27(33)21-23-37(39)45/h1-8,10-13,16-25,44-47H,9,14-15H2
InChIKeyAFXBCGLYUIMBED-UHFFFAOYSA-N
MW612.73 g/mol
LogP10.63
Rot. Bonds6

About 3-[3-[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]propyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol

3-[3-[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]propyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol (PubChem CID 101021854) has the molecular formula C43H32O4 and a molecular weight of 612.73 g/mol. Its IUPAC name is 3-[3-[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]propyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol.

Molecular Properties

Compound Name3-[3-[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]propyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
PubChem CID101021854
Molecular FormulaC43H32O4
Molecular Weight612.73 g/mol
Exact Mass612.23
IUPAC Name3-[3-[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]propyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
SMILESOc1ccc2ccccc2c1-c1c(O)c(CCCc2cc3ccccc3c(-c3c(O)ccc4ccccc34)c2O)cc2ccccc12
InChIInChI=1S/C43H32O4/c44-36-22-20-26-10-1-5-16-32(26)38(36)40-34-18-7-3-12-28(34)24-30(42(40)46)14-9-15-31-25-29-13-4-8-19-35(29)41(43(31)47)39-33-17-6-2-11-27(33)21-23-37(39)45/h1-8,10-13,16-25,44-47H,9,14-15H2
InChIKeyAFXBCGLYUIMBED-UHFFFAOYSA-N
XLogP10.63
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.73
LogP ≤ 510.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]propyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol?
The IUPAC name of 3-[3-[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]propyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol (CID 101021854) is 3-[3-[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]propyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol.
What is the SMILES notation for 3-[3-[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]propyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol?
The canonical SMILES for 3-[3-[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]propyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol is Oc1ccc2ccccc2c1-c1c(O)c(CCCc2cc3ccccc3c(-c3c(O)ccc4ccccc34)c2O)cc2ccccc12.
What is the InChIKey of 3-[3-[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]propyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol?
The InChIKey is AFXBCGLYUIMBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32O4/c44-36-22-20-26-10-1-5-16-32(26)38(36)40-34-18-7-3-12-28(34)24-30(42(40)46)14-9-15-31-25-29-13-4-8-19-35(29)41(43(31)47)39-33-17-6-2-11-27(33)21-23-37(39)45/h1-8,10-13,16-25,44-47H,9,14-15H2.
What are the key properties of 3-[3-[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]propyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol?
3-[3-[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]propyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol has a molecular weight of 612.73 g/mol, XLogP of 10.63, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]propyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol is sourced from PubChem (CID 101021854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).