4-(4-chloro-2-methylphenoxy)-N-[4-[4-[4-(4-chloro-2-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide

C34H34Cl2N2O5 — CID 5198436

IUPAC4-(4-chloro-2-methylphenoxy)-N-[4-[4-[4-(4-chloro-2-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)Nc1ccc(Oc2ccc(NC(=O)CCCOc3ccc(Cl)cc3C)cc2)cc1
InChIInChI=1S/C34H34Cl2N2O5/c1-23-21-25(35)7-17-31(23)41-19-3-5-33(39)37-27-9-13-29(14-10-27)43-30-15-11-28(12-16-30)38-34(40)6-4-20-42-32-18-8-26(36)22-24(32)2/h7-18,21-22H,3-6,19-20H2,1-2H3,(H,37,39)(H,38,40)
InChIKeyMXGDQPIZAYBWNC-UHFFFAOYSA-N
MW621.56 g/mol
LogP9.00
Rot. Bonds14

About 4-(4-chloro-2-methylphenoxy)-N-[4-[4-[4-(4-chloro-2-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide

4-(4-chloro-2-methylphenoxy)-N-[4-[4-[4-(4-chloro-2-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide (PubChem CID 5198436) has the molecular formula C34H34Cl2N2O5 and a molecular weight of 621.56 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenoxy)-N-[4-[4-[4-(4-chloro-2-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide.

Molecular Properties

Compound Name4-(4-chloro-2-methylphenoxy)-N-[4-[4-[4-(4-chloro-2-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide
PubChem CID5198436
Molecular FormulaC34H34Cl2N2O5
Molecular Weight621.56 g/mol
Exact Mass620.18
IUPAC Name4-(4-chloro-2-methylphenoxy)-N-[4-[4-[4-(4-chloro-2-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)Nc1ccc(Oc2ccc(NC(=O)CCCOc3ccc(Cl)cc3C)cc2)cc1
InChIInChI=1S/C34H34Cl2N2O5/c1-23-21-25(35)7-17-31(23)41-19-3-5-33(39)37-27-9-13-29(14-10-27)43-30-15-11-28(12-16-30)38-34(40)6-4-20-42-32-18-8-26(36)22-24(32)2/h7-18,21-22H,3-6,19-20H2,1-2H3,(H,37,39)(H,38,40)
InChIKeyMXGDQPIZAYBWNC-UHFFFAOYSA-N
XLogP9.00
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.56
LogP ≤ 59.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(4-chloro-2-methylphenoxy)-N-[4-[4-[4-(4-chloro-2-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide with MolForge

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Related Compounds

N-(4-bromophenyl)-4-(4-chloro-2-methylphenoxy)butanamide
CID 4174963
4-(4-chloro-2-methylphenoxy)-N-(4-phenyldiazenylphenyl)butanamide
CID 4640199
4-(4-chloro-2-methylphenoxy)-N-(3-methylsulfonylphenyl)butanamide
CID 26722725
4-(4-chloro-2-methylphenoxy)-N-(3-sulfamoylphenyl)butanamide
CID 26580576
4-(4-chloro-2-methylphenoxy)-N-(5-fluoro-2-methylphenyl)butanamide
CID 18226308
4-(4-chloro-2-methylphenoxy)butanoyl chloride
CID 2757686
4-(2,4-dichlorophenoxy)-N-(3,4-dimethoxyphenyl)butanamide
CID 2282471
7-(4-chloro-2-methylphenoxy)-N-hydroxyheptanamide
CID 39387148
N-(2-anilino-2-oxoethyl)-4-(4-chloro-2-methylphenoxy)-N-methylbutanamide
CID 55637724
4-(2,4-dichlorophenoxy)-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]butanamide
CID 32943275
4-(4-chloro-2-methylphenoxy)-N-[(4-chlorophenyl)methyl]butanamide
CID 2094963
4-chloro-N-[4-[N-[4-(4-chloro-2-methylphenoxy)butanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 4110646

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylphenoxy)-N-[4-[4-[4-(4-chloro-2-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide?
The IUPAC name of 4-(4-chloro-2-methylphenoxy)-N-[4-[4-[4-(4-chloro-2-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide (CID 5198436) is 4-(4-chloro-2-methylphenoxy)-N-[4-[4-[4-(4-chloro-2-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide.
What is the SMILES notation for 4-(4-chloro-2-methylphenoxy)-N-[4-[4-[4-(4-chloro-2-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide?
The canonical SMILES for 4-(4-chloro-2-methylphenoxy)-N-[4-[4-[4-(4-chloro-2-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide is Cc1cc(Cl)ccc1OCCCC(=O)Nc1ccc(Oc2ccc(NC(=O)CCCOc3ccc(Cl)cc3C)cc2)cc1.
What is the InChIKey of 4-(4-chloro-2-methylphenoxy)-N-[4-[4-[4-(4-chloro-2-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide?
The InChIKey is MXGDQPIZAYBWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34Cl2N2O5/c1-23-21-25(35)7-17-31(23)41-19-3-5-33(39)37-27-9-13-29(14-10-27)43-30-15-11-28(12-16-30)38-34(40)6-4-20-42-32-18-8-26(36)22-24(32)2/h7-18,21-22H,3-6,19-20H2,1-2H3,(H,37,39)(H,38,40).
What are the key properties of 4-(4-chloro-2-methylphenoxy)-N-[4-[4-[4-(4-chloro-2-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide?
4-(4-chloro-2-methylphenoxy)-N-[4-[4-[4-(4-chloro-2-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide has a molecular weight of 621.56 g/mol, XLogP of 9.00, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylphenoxy)-N-[4-[4-[4-(4-chloro-2-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide is sourced from PubChem (CID 5198436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).