[2-[4-[2-(3-acetamidopropyl)phenyl]-2-methylphenyl]-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propyl]carbamic acid

C37H40Cl2N2O5 — CID 68724721

IUPAC[2-[4-[2-(3-acetamidopropyl)phenyl]-2-methylphenyl]-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propyl]carbamic acid
SMILESCC(=O)NCCCc1ccccc1-c1ccc(C(CNC(=O)O)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(C)c1
InChIInChI=1S/C37H40Cl2N2O5/c1-24-19-34(38)36(35(39)20-24)46-18-17-45-31-13-10-27(11-14-31)22-30(23-41-37(43)44)32-15-12-29(21-25(32)2)33-9-5-4-7-28(33)8-6-16-40-26(3)42/h4-5,7,9-15,19-21,30,41H,6,8,16-18,22-23H2,1-3H3,(H,40,42)(H,43,44)
InChIKeyZNJOGORQAMWBRM-UHFFFAOYSA-N
MW663.64 g/mol
LogP8.40
Rot. Bonds15

About [2-[4-[2-(3-acetamidopropyl)phenyl]-2-methylphenyl]-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propyl]carbamic acid

[2-[4-[2-(3-acetamidopropyl)phenyl]-2-methylphenyl]-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propyl]carbamic acid (PubChem CID 68724721) has the molecular formula C37H40Cl2N2O5 and a molecular weight of 663.64 g/mol. Its IUPAC name is [2-[4-[2-(3-acetamidopropyl)phenyl]-2-methylphenyl]-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propyl]carbamic acid.

Molecular Properties

Compound Name[2-[4-[2-(3-acetamidopropyl)phenyl]-2-methylphenyl]-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propyl]carbamic acid
PubChem CID68724721
Molecular FormulaC37H40Cl2N2O5
Molecular Weight663.64 g/mol
Exact Mass662.23
IUPAC Name[2-[4-[2-(3-acetamidopropyl)phenyl]-2-methylphenyl]-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propyl]carbamic acid
SMILESCC(=O)NCCCc1ccccc1-c1ccc(C(CNC(=O)O)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(C)c1
InChIInChI=1S/C37H40Cl2N2O5/c1-24-19-34(38)36(35(39)20-24)46-18-17-45-31-13-10-27(11-14-31)22-30(23-41-37(43)44)32-15-12-29(21-25(32)2)33-9-5-4-7-28(33)8-6-16-40-26(3)42/h4-5,7,9-15,19-21,30,41H,6,8,16-18,22-23H2,1-3H3,(H,40,42)(H,43,44)
InChIKeyZNJOGORQAMWBRM-UHFFFAOYSA-N
XLogP8.40
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.64
LogP ≤ 58.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-(3-acetamidopropyl)phenyl]-2-methylphenyl]-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propyl]carbamic acid?
The IUPAC name of [2-[4-[2-(3-acetamidopropyl)phenyl]-2-methylphenyl]-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propyl]carbamic acid (CID 68724721) is [2-[4-[2-(3-acetamidopropyl)phenyl]-2-methylphenyl]-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propyl]carbamic acid.
What is the SMILES notation for [2-[4-[2-(3-acetamidopropyl)phenyl]-2-methylphenyl]-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propyl]carbamic acid?
The canonical SMILES for [2-[4-[2-(3-acetamidopropyl)phenyl]-2-methylphenyl]-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propyl]carbamic acid is CC(=O)NCCCc1ccccc1-c1ccc(C(CNC(=O)O)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(C)c1.
What is the InChIKey of [2-[4-[2-(3-acetamidopropyl)phenyl]-2-methylphenyl]-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propyl]carbamic acid?
The InChIKey is ZNJOGORQAMWBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40Cl2N2O5/c1-24-19-34(38)36(35(39)20-24)46-18-17-45-31-13-10-27(11-14-31)22-30(23-41-37(43)44)32-15-12-29(21-25(32)2)33-9-5-4-7-28(33)8-6-16-40-26(3)42/h4-5,7,9-15,19-21,30,41H,6,8,16-18,22-23H2,1-3H3,(H,40,42)(H,43,44).
What are the key properties of [2-[4-[2-(3-acetamidopropyl)phenyl]-2-methylphenyl]-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propyl]carbamic acid?
[2-[4-[2-(3-acetamidopropyl)phenyl]-2-methylphenyl]-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propyl]carbamic acid has a molecular weight of 663.64 g/mol, XLogP of 8.40, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-(3-acetamidopropyl)phenyl]-2-methylphenyl]-3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]propyl]carbamic acid is sourced from PubChem (CID 68724721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).