benzoic acid;1-[(2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-ol

C35H28O6 — CID 69303961

IUPACbenzoic acid;1-[(2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-ol
SMILESO=C(O)c1ccccc1.O=C(O)c1ccccc1.Oc1ccc2ccccc2c1Cc1c(O)ccc2ccccc12
InChIInChI=1S/C21H16O2.2C7H6O2/c22-20-11-9-14-5-1-3-7-16(14)18(20)13-19-17-8-4-2-6-15(17)10-12-21(19)23;2*8-7(9)6-4-2-1-3-5-6/h1-12,22-23H,13H2;2*1-5H,(H,8,9)
InChIKeyYCHVRZGQDLYOMS-UHFFFAOYSA-N
MW544.60 g/mol
LogP7.76
Rot. Bonds4

About benzoic acid;1-[(2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-ol

benzoic acid;1-[(2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-ol (PubChem CID 69303961) has the molecular formula C35H28O6 and a molecular weight of 544.60 g/mol. Its IUPAC name is benzoic acid;1-[(2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-ol.

Molecular Properties

Compound Namebenzoic acid;1-[(2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-ol
PubChem CID69303961
Molecular FormulaC35H28O6
Molecular Weight544.60 g/mol
Exact Mass544.19
IUPAC Namebenzoic acid;1-[(2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-ol
SMILESO=C(O)c1ccccc1.O=C(O)c1ccccc1.Oc1ccc2ccccc2c1Cc1c(O)ccc2ccccc12
InChIInChI=1S/C21H16O2.2C7H6O2/c22-20-11-9-14-5-1-3-7-16(14)18(20)13-19-17-8-4-2-6-15(17)10-12-21(19)23;2*8-7(9)6-4-2-1-3-5-6/h1-12,22-23H,13H2;2*1-5H,(H,8,9)
InChIKeyYCHVRZGQDLYOMS-UHFFFAOYSA-N
XLogP7.76
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.60
LogP ≤ 57.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;1-[(2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-ol?
The IUPAC name of benzoic acid;1-[(2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-ol (CID 69303961) is benzoic acid;1-[(2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-ol.
What is the SMILES notation for benzoic acid;1-[(2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-ol?
The canonical SMILES for benzoic acid;1-[(2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-ol is O=C(O)c1ccccc1.O=C(O)c1ccccc1.Oc1ccc2ccccc2c1Cc1c(O)ccc2ccccc12.
What is the InChIKey of benzoic acid;1-[(2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-ol?
The InChIKey is YCHVRZGQDLYOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O2.2C7H6O2/c22-20-11-9-14-5-1-3-7-16(14)18(20)13-19-17-8-4-2-6-15(17)10-12-21(19)23;2*8-7(9)6-4-2-1-3-5-6/h1-12,22-23H,13H2;2*1-5H,(H,8,9).
What are the key properties of benzoic acid;1-[(2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-ol?
benzoic acid;1-[(2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-ol has a molecular weight of 544.60 g/mol, XLogP of 7.76, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;1-[(2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-ol is sourced from PubChem (CID 69303961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).