2-[6-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]naphthalen-2-yl]-4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazine-1-carbaldehyde

C45H43F2N3O4 — CID 71510290

IUPAC2-[6-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]naphthalen-2-yl]-4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazine-1-carbaldehyde
SMILESCC(C)c1ccc(OCCc2ccc(CN3CCN(C=O)C(c4ccc5cc(Oc6ccc(OCc7cccc(F)c7F)cn6)ccc5c4)C3)cc2)cc1
InChIInChI=1S/C45H43F2N3O4/c1-31(2)34-12-15-39(16-13-34)52-23-20-32-6-8-33(9-7-32)27-49-21-22-50(30-51)43(28-49)37-11-10-36-25-40(17-14-35(36)24-37)54-44-19-18-41(26-48-44)53-29-38-4-3-5-42(46)45(38)47/h3-19,24-26,30-31,43H,20-23,27-29H2,1-2H3
InChIKeyJWQPRTASTKBNPL-UHFFFAOYSA-N
MW727.85 g/mol
LogP9.64
Rot. Bonds14

About 2-[6-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]naphthalen-2-yl]-4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazine-1-carbaldehyde

2-[6-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]naphthalen-2-yl]-4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazine-1-carbaldehyde (PubChem CID 71510290) has the molecular formula C45H43F2N3O4 and a molecular weight of 727.85 g/mol. Its IUPAC name is 2-[6-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]naphthalen-2-yl]-4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name2-[6-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]naphthalen-2-yl]-4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazine-1-carbaldehyde
PubChem CID71510290
Molecular FormulaC45H43F2N3O4
Molecular Weight727.85 g/mol
Exact Mass727.32
IUPAC Name2-[6-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]naphthalen-2-yl]-4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazine-1-carbaldehyde
SMILESCC(C)c1ccc(OCCc2ccc(CN3CCN(C=O)C(c4ccc5cc(Oc6ccc(OCc7cccc(F)c7F)cn6)ccc5c4)C3)cc2)cc1
InChIInChI=1S/C45H43F2N3O4/c1-31(2)34-12-15-39(16-13-34)52-23-20-32-6-8-33(9-7-32)27-49-21-22-50(30-51)43(28-49)37-11-10-36-25-40(17-14-35(36)24-37)54-44-19-18-41(26-48-44)53-29-38-4-3-5-42(46)45(38)47/h3-19,24-26,30-31,43H,20-23,27-29H2,1-2H3
InChIKeyJWQPRTASTKBNPL-UHFFFAOYSA-N
XLogP9.64
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.85
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]naphthalen-2-yl]-4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazine-1-carbaldehyde?
The IUPAC name of 2-[6-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]naphthalen-2-yl]-4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazine-1-carbaldehyde (CID 71510290) is 2-[6-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]naphthalen-2-yl]-4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 2-[6-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]naphthalen-2-yl]-4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazine-1-carbaldehyde?
The canonical SMILES for 2-[6-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]naphthalen-2-yl]-4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazine-1-carbaldehyde is CC(C)c1ccc(OCCc2ccc(CN3CCN(C=O)C(c4ccc5cc(Oc6ccc(OCc7cccc(F)c7F)cn6)ccc5c4)C3)cc2)cc1.
What is the InChIKey of 2-[6-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]naphthalen-2-yl]-4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazine-1-carbaldehyde?
The InChIKey is JWQPRTASTKBNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43F2N3O4/c1-31(2)34-12-15-39(16-13-34)52-23-20-32-6-8-33(9-7-32)27-49-21-22-50(30-51)43(28-49)37-11-10-36-25-40(17-14-35(36)24-37)54-44-19-18-41(26-48-44)53-29-38-4-3-5-42(46)45(38)47/h3-19,24-26,30-31,43H,20-23,27-29H2,1-2H3.
What are the key properties of 2-[6-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]naphthalen-2-yl]-4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazine-1-carbaldehyde?
2-[6-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]naphthalen-2-yl]-4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazine-1-carbaldehyde has a molecular weight of 727.85 g/mol, XLogP of 9.64, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]naphthalen-2-yl]-4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 71510290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).