N-[3-[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]phenoxy]propyl]-2-pyridin-2-ylacetamide

C38H32Cl2N4O5 — CID 129020200

IUPACN-[3-[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]phenoxy]propyl]-2-pyridin-2-ylacetamide
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1cccc(OCCCNC(=O)Cc2ccccn2)c1Cl
InChIInChI=1S/C38H32Cl2N4O5/c1-25-28(24-49-36-18-35(29(22-45)16-33(36)39)48-23-27-15-26(19-41)20-42-21-27)7-4-9-31(25)32-10-5-11-34(38(32)40)47-14-6-13-44-37(46)17-30-8-2-3-12-43-30/h2-5,7-12,15-16,18,20-22H,6,13-14,17,23-24H2,1H3,(H,44,46)
InChIKeyXAAKNFUIROBDFR-UHFFFAOYSA-N
MW695.60 g/mol
LogP7.73
Rot. Bonds15

About N-[3-[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]phenoxy]propyl]-2-pyridin-2-ylacetamide

N-[3-[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]phenoxy]propyl]-2-pyridin-2-ylacetamide (PubChem CID 129020200) has the molecular formula C38H32Cl2N4O5 and a molecular weight of 695.60 g/mol. Its IUPAC name is N-[3-[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]phenoxy]propyl]-2-pyridin-2-ylacetamide.

Molecular Properties

Compound NameN-[3-[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]phenoxy]propyl]-2-pyridin-2-ylacetamide
PubChem CID129020200
Molecular FormulaC38H32Cl2N4O5
Molecular Weight695.60 g/mol
Exact Mass694.17
IUPAC NameN-[3-[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]phenoxy]propyl]-2-pyridin-2-ylacetamide
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1cccc(OCCCNC(=O)Cc2ccccn2)c1Cl
InChIInChI=1S/C38H32Cl2N4O5/c1-25-28(24-49-36-18-35(29(22-45)16-33(36)39)48-23-27-15-26(19-41)20-42-21-27)7-4-9-31(25)32-10-5-11-34(38(32)40)47-14-6-13-44-37(46)17-30-8-2-3-12-43-30/h2-5,7-12,15-16,18,20-22H,6,13-14,17,23-24H2,1H3,(H,44,46)
InChIKeyXAAKNFUIROBDFR-UHFFFAOYSA-N
XLogP7.73
TPSA123.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.60
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]phenoxy]propyl]-2-pyridin-2-ylacetamide?
The IUPAC name of N-[3-[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]phenoxy]propyl]-2-pyridin-2-ylacetamide (CID 129020200) is N-[3-[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]phenoxy]propyl]-2-pyridin-2-ylacetamide.
What is the SMILES notation for N-[3-[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]phenoxy]propyl]-2-pyridin-2-ylacetamide?
The canonical SMILES for N-[3-[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]phenoxy]propyl]-2-pyridin-2-ylacetamide is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1cccc(OCCCNC(=O)Cc2ccccn2)c1Cl.
What is the InChIKey of N-[3-[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]phenoxy]propyl]-2-pyridin-2-ylacetamide?
The InChIKey is XAAKNFUIROBDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32Cl2N4O5/c1-25-28(24-49-36-18-35(29(22-45)16-33(36)39)48-23-27-15-26(19-41)20-42-21-27)7-4-9-31(25)32-10-5-11-34(38(32)40)47-14-6-13-44-37(46)17-30-8-2-3-12-43-30/h2-5,7-12,15-16,18,20-22H,6,13-14,17,23-24H2,1H3,(H,44,46).
What are the key properties of N-[3-[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]phenoxy]propyl]-2-pyridin-2-ylacetamide?
N-[3-[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]phenoxy]propyl]-2-pyridin-2-ylacetamide has a molecular weight of 695.60 g/mol, XLogP of 7.73, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]phenoxy]propyl]-2-pyridin-2-ylacetamide is sourced from PubChem (CID 129020200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).