N-cyclopropyl-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-N-[(2,3-dichlorophenyl)methyl]pent-4-enamide

C31H31Cl4NO3 — CID 66761803

IUPACN-cyclopropyl-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-N-[(2,3-dichlorophenyl)methyl]pent-4-enamide
SMILESC=CCC(Cc1ccc(OCCOc2c(Cl)cc(C)cc2Cl)cc1)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIInChI=1S/C31H31Cl4NO3/c1-3-5-22(31(37)36(24-10-11-24)19-23-6-4-7-26(32)29(23)35)18-21-8-12-25(13-9-21)38-14-15-39-30-27(33)16-20(2)17-28(30)34/h3-4,6-9,12-13,16-17,22,24H,1,5,10-11,14-15,18-19H2,2H3
InChIKeyDRDGQXUAGZYOKI-UHFFFAOYSA-N
MW607.41 g/mol
LogP8.99
Rot. Bonds13

About N-cyclopropyl-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-N-[(2,3-dichlorophenyl)methyl]pent-4-enamide

N-cyclopropyl-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-N-[(2,3-dichlorophenyl)methyl]pent-4-enamide (PubChem CID 66761803) has the molecular formula C31H31Cl4NO3 and a molecular weight of 607.41 g/mol. Its IUPAC name is N-cyclopropyl-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-N-[(2,3-dichlorophenyl)methyl]pent-4-enamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-N-[(2,3-dichlorophenyl)methyl]pent-4-enamide
PubChem CID66761803
Molecular FormulaC31H31Cl4NO3
Molecular Weight607.41 g/mol
Exact Mass605.11
IUPAC NameN-cyclopropyl-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-N-[(2,3-dichlorophenyl)methyl]pent-4-enamide
SMILESC=CCC(Cc1ccc(OCCOc2c(Cl)cc(C)cc2Cl)cc1)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIInChI=1S/C31H31Cl4NO3/c1-3-5-22(31(37)36(24-10-11-24)19-23-6-4-7-26(32)29(23)35)18-21-8-12-25(13-9-21)38-14-15-39-30-27(33)16-20(2)17-28(30)34/h3-4,6-9,12-13,16-17,22,24H,1,5,10-11,14-15,18-19H2,2H3
InChIKeyDRDGQXUAGZYOKI-UHFFFAOYSA-N
XLogP8.99
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.41
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-N-[(2,3-dichlorophenyl)methyl]pent-4-enamide?
The IUPAC name of N-cyclopropyl-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-N-[(2,3-dichlorophenyl)methyl]pent-4-enamide (CID 66761803) is N-cyclopropyl-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-N-[(2,3-dichlorophenyl)methyl]pent-4-enamide.
What is the SMILES notation for N-cyclopropyl-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-N-[(2,3-dichlorophenyl)methyl]pent-4-enamide?
The canonical SMILES for N-cyclopropyl-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-N-[(2,3-dichlorophenyl)methyl]pent-4-enamide is C=CCC(Cc1ccc(OCCOc2c(Cl)cc(C)cc2Cl)cc1)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1.
What is the InChIKey of N-cyclopropyl-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-N-[(2,3-dichlorophenyl)methyl]pent-4-enamide?
The InChIKey is DRDGQXUAGZYOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl4NO3/c1-3-5-22(31(37)36(24-10-11-24)19-23-6-4-7-26(32)29(23)35)18-21-8-12-25(13-9-21)38-14-15-39-30-27(33)16-20(2)17-28(30)34/h3-4,6-9,12-13,16-17,22,24H,1,5,10-11,14-15,18-19H2,2H3.
What are the key properties of N-cyclopropyl-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-N-[(2,3-dichlorophenyl)methyl]pent-4-enamide?
N-cyclopropyl-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-N-[(2,3-dichlorophenyl)methyl]pent-4-enamide has a molecular weight of 607.41 g/mol, XLogP of 8.99, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-N-[(2,3-dichlorophenyl)methyl]pent-4-enamide is sourced from PubChem (CID 66761803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).