4-[1-[3-methoxy-4-(4-propan-2-ylphenyl)phenoxy]-3-methylbutyl]benzamide

C28H33NO3 — CID 141128183

IUPAC4-[1-[3-methoxy-4-(4-propan-2-ylphenyl)phenoxy]-3-methylbutyl]benzamide
SMILESCOc1cc(OC(CC(C)C)c2ccc(C(N)=O)cc2)ccc1-c1ccc(C(C)C)cc1
InChIInChI=1S/C28H33NO3/c1-18(2)16-26(22-10-12-23(13-11-22)28(29)30)32-24-14-15-25(27(17-24)31-5)21-8-6-20(7-9-21)19(3)4/h6-15,17-19,26H,16H2,1-5H3,(H2,29,30)
InChIKeyKQGSGFUJEJTEGT-UHFFFAOYSA-N
MW431.58 g/mol
LogP6.75
Rot. Bonds9

About 4-[1-[3-methoxy-4-(4-propan-2-ylphenyl)phenoxy]-3-methylbutyl]benzamide

4-[1-[3-methoxy-4-(4-propan-2-ylphenyl)phenoxy]-3-methylbutyl]benzamide (PubChem CID 141128183) has the molecular formula C28H33NO3 and a molecular weight of 431.58 g/mol. Its IUPAC name is 4-[1-[3-methoxy-4-(4-propan-2-ylphenyl)phenoxy]-3-methylbutyl]benzamide.

Molecular Properties

Compound Name4-[1-[3-methoxy-4-(4-propan-2-ylphenyl)phenoxy]-3-methylbutyl]benzamide
PubChem CID141128183
Molecular FormulaC28H33NO3
Molecular Weight431.58 g/mol
Exact Mass431.25
IUPAC Name4-[1-[3-methoxy-4-(4-propan-2-ylphenyl)phenoxy]-3-methylbutyl]benzamide
SMILESCOc1cc(OC(CC(C)C)c2ccc(C(N)=O)cc2)ccc1-c1ccc(C(C)C)cc1
InChIInChI=1S/C28H33NO3/c1-18(2)16-26(22-10-12-23(13-11-22)28(29)30)32-24-14-15-25(27(17-24)31-5)21-8-6-20(7-9-21)19(3)4/h6-15,17-19,26H,16H2,1-5H3,(H2,29,30)
InChIKeyKQGSGFUJEJTEGT-UHFFFAOYSA-N
XLogP6.75
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[[4-[1-[3-formyl-4-(4-propan-2-ylphenyl)phenoxy]-3-methylbutyl]benzoyl]amino]propanoate
CID 86615986
methyl 3-[[4-[1-[3-cyano-4-(4-propan-2-ylphenyl)phenoxy]-3-methylbutyl]benzoyl]amino]propanoate
CID 67153545
4-(4-propan-2-ylphenoxy)benzamide
CID 142414866
4-[1-[4-(4-fluorophenyl)-3-methylphenoxy]heptyl]benzamide
CID 141128283
4-[5-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]hexyl]benzamide
CID 141128231
4-(3,4-dimethoxyphenyl)benzamide
CID 152593806
4-(1-hydroxy-3-methylbutyl)benzamide
CID 118216553
4-[6-(2,4-dimethoxyphenyl)-2-phenylpyrimidin-4-yl]benzamide
CID 10621568
4-[1-[(6-chloro-3-pyridinyl)oxy]-5-methylhexyl]benzamide
CID 141266511
(E)-3-(2,4-dimethoxyphenyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557240
4-methoxy-6-propan-2-ylazulene
CID 56627743
2-[4-[4-(difluoromethoxy)-2-methoxyphenyl]phenyl]ethanesulfonamide
CID 167934307

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-methoxy-4-(4-propan-2-ylphenyl)phenoxy]-3-methylbutyl]benzamide?
The IUPAC name of 4-[1-[3-methoxy-4-(4-propan-2-ylphenyl)phenoxy]-3-methylbutyl]benzamide (CID 141128183) is 4-[1-[3-methoxy-4-(4-propan-2-ylphenyl)phenoxy]-3-methylbutyl]benzamide.
What is the SMILES notation for 4-[1-[3-methoxy-4-(4-propan-2-ylphenyl)phenoxy]-3-methylbutyl]benzamide?
The canonical SMILES for 4-[1-[3-methoxy-4-(4-propan-2-ylphenyl)phenoxy]-3-methylbutyl]benzamide is COc1cc(OC(CC(C)C)c2ccc(C(N)=O)cc2)ccc1-c1ccc(C(C)C)cc1.
What is the InChIKey of 4-[1-[3-methoxy-4-(4-propan-2-ylphenyl)phenoxy]-3-methylbutyl]benzamide?
The InChIKey is KQGSGFUJEJTEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO3/c1-18(2)16-26(22-10-12-23(13-11-22)28(29)30)32-24-14-15-25(27(17-24)31-5)21-8-6-20(7-9-21)19(3)4/h6-15,17-19,26H,16H2,1-5H3,(H2,29,30).
What are the key properties of 4-[1-[3-methoxy-4-(4-propan-2-ylphenyl)phenoxy]-3-methylbutyl]benzamide?
4-[1-[3-methoxy-4-(4-propan-2-ylphenyl)phenoxy]-3-methylbutyl]benzamide has a molecular weight of 431.58 g/mol, XLogP of 6.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-methoxy-4-(4-propan-2-ylphenyl)phenoxy]-3-methylbutyl]benzamide is sourced from PubChem (CID 141128183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).