1-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]naphthalen-2-ol

C27H19NO4 — CID 3637246

IUPAC1-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]naphthalen-2-ol
SMILESO=[N+]([O-])c1cccc(C(c2c(O)ccc3ccccc23)c2c(O)ccc3ccccc23)c1
InChIInChI=1S/C27H19NO4/c29-23-14-12-17-6-1-3-10-21(17)26(23)25(19-8-5-9-20(16-19)28(31)32)27-22-11-4-2-7-18(22)13-15-24(27)30/h1-16,25,29-30H
InChIKeyRVPIGGWFZMQISA-UHFFFAOYSA-N
MW421.45 g/mol
LogP6.49
Rot. Bonds4

About 1-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]naphthalen-2-ol

1-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]naphthalen-2-ol (PubChem CID 3637246) has the molecular formula C27H19NO4 and a molecular weight of 421.45 g/mol. Its IUPAC name is 1-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]naphthalen-2-ol
PubChem CID3637246
Molecular FormulaC27H19NO4
Molecular Weight421.45 g/mol
Exact Mass421.13
IUPAC Name1-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]naphthalen-2-ol
SMILESO=[N+]([O-])c1cccc(C(c2c(O)ccc3ccccc23)c2c(O)ccc3ccccc23)c1
InChIInChI=1S/C27H19NO4/c29-23-14-12-17-6-1-3-10-21(17)26(23)25(19-8-5-9-20(16-19)28(31)32)27-22-11-4-2-7-18(22)13-15-24(27)30/h1-16,25,29-30H
InChIKeyRVPIGGWFZMQISA-UHFFFAOYSA-N
XLogP6.49
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.45
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]naphthalen-2-ol?
The IUPAC name of 1-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]naphthalen-2-ol (CID 3637246) is 1-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]naphthalen-2-ol.
What is the SMILES notation for 1-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]naphthalen-2-ol?
The canonical SMILES for 1-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]naphthalen-2-ol is O=[N+]([O-])c1cccc(C(c2c(O)ccc3ccccc23)c2c(O)ccc3ccccc23)c1.
What is the InChIKey of 1-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]naphthalen-2-ol?
The InChIKey is RVPIGGWFZMQISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19NO4/c29-23-14-12-17-6-1-3-10-21(17)26(23)25(19-8-5-9-20(16-19)28(31)32)27-22-11-4-2-7-18(22)13-15-24(27)30/h1-16,25,29-30H.
What are the key properties of 1-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]naphthalen-2-ol?
1-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]naphthalen-2-ol has a molecular weight of 421.45 g/mol, XLogP of 6.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]naphthalen-2-ol is sourced from PubChem (CID 3637246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).