N-[2-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethyl-5-(4-methylphenyl)phenyl]acetamide

C29H33NO3 — CID 23539354

IUPACN-[2-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethyl-5-(4-methylphenyl)phenyl]acetamide
SMILESCOc1cc(-c2c(C)cc(-c3ccc(C)cc3)c(C)c2NC(C)=O)ccc1OCC=C(C)C
InChIInChI=1S/C29H33NO3/c1-18(2)14-15-33-26-13-12-24(17-27(26)32-7)28-20(4)16-25(21(5)29(28)30-22(6)31)23-10-8-19(3)9-11-23/h8-14,16-17H,15H2,1-7H3,(H,30,31)
InChIKeyOFYMQRBOPCFPGM-UHFFFAOYSA-N
MW443.59 g/mol
LogP7.26
Rot. Bonds7

About N-[2-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethyl-5-(4-methylphenyl)phenyl]acetamide

N-[2-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethyl-5-(4-methylphenyl)phenyl]acetamide (PubChem CID 23539354) has the molecular formula C29H33NO3 and a molecular weight of 443.59 g/mol. Its IUPAC name is N-[2-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethyl-5-(4-methylphenyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethyl-5-(4-methylphenyl)phenyl]acetamide
PubChem CID23539354
Molecular FormulaC29H33NO3
Molecular Weight443.59 g/mol
Exact Mass443.25
IUPAC NameN-[2-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethyl-5-(4-methylphenyl)phenyl]acetamide
SMILESCOc1cc(-c2c(C)cc(-c3ccc(C)cc3)c(C)c2NC(C)=O)ccc1OCC=C(C)C
InChIInChI=1S/C29H33NO3/c1-18(2)14-15-33-26-13-12-24(17-27(26)32-7)28-20(4)16-25(21(5)29(28)30-22(6)31)23-10-8-19(3)9-11-23/h8-14,16-17H,15H2,1-7H3,(H,30,31)
InChIKeyOFYMQRBOPCFPGM-UHFFFAOYSA-N
XLogP7.26
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethyl-3-nitrophenyl]phenol
CID 23538960
4-[5-methoxy-4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-2-methylphenyl]phenol
CID 23539056
methyl 4-methoxy-3-(3-methylbut-2-enoxy)benzoate
CID 42624942
[4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethoxyphenyl]phenyl]urea
CID 23538942
[5-[4-(hydroxymethyl)-2,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate
CID 20585506
[4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2-methoxy-5-methyl-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538349
2-[2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenoxy]acetic acid
CID 23538313
[4-[3-(hydroxymethyl)-2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate
CID 23538701
5-[2,5-diethyl-4-(4-hydroxyphenyl)phenyl]-2-(3-methylbut-2-enoxy)phenol;[4-[2,5-diethyl-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate;[4-[2,5-dimethyl-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate;[4-[2,5-dimethyl-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate;[2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethylphenyl] methanesulfonate;4-[4-(3-methoxy-4-phenylmethoxyphenyl)-2,5-dimethylphenyl]phenol;5-[4-(3-methoxy-4-phenylmethoxyphenyl)-2,5-dimethylphenyl]-2-phenylmethoxyphenol
CID 158374523
[5-[4-(4-isocyanophenyl)-2,5-dimethoxyphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate
CID 23538285
[5-[4-(4-hydroxyphenyl)-3,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate
CID 58863984
[4-[2,5-dimethoxy-4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3-methylsulfonyloxyphenyl]-2-fluorophenyl] methanesulfonate
CID 23538131

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethyl-5-(4-methylphenyl)phenyl]acetamide?
The IUPAC name of N-[2-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethyl-5-(4-methylphenyl)phenyl]acetamide (CID 23539354) is N-[2-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethyl-5-(4-methylphenyl)phenyl]acetamide.
What is the SMILES notation for N-[2-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethyl-5-(4-methylphenyl)phenyl]acetamide?
The canonical SMILES for N-[2-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethyl-5-(4-methylphenyl)phenyl]acetamide is COc1cc(-c2c(C)cc(-c3ccc(C)cc3)c(C)c2NC(C)=O)ccc1OCC=C(C)C.
What is the InChIKey of N-[2-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethyl-5-(4-methylphenyl)phenyl]acetamide?
The InChIKey is OFYMQRBOPCFPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO3/c1-18(2)14-15-33-26-13-12-24(17-27(26)32-7)28-20(4)16-25(21(5)29(28)30-22(6)31)23-10-8-19(3)9-11-23/h8-14,16-17H,15H2,1-7H3,(H,30,31).
What are the key properties of N-[2-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethyl-5-(4-methylphenyl)phenyl]acetamide?
N-[2-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethyl-5-(4-methylphenyl)phenyl]acetamide has a molecular weight of 443.59 g/mol, XLogP of 7.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethyl-5-(4-methylphenyl)phenyl]acetamide is sourced from PubChem (CID 23539354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).