2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3,5-dichloro-4-ethyl-2-hydroxycyclohexa-2,4-dien-1-yl)butanamide

C28H41Cl2NO3 — CID 59929261

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3,5-dichloro-4-ethyl-2-hydroxycyclohexa-2,4-dien-1-yl)butanamide

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3,5-dichloro-4-ethyl-2-hydroxycyclohexa-2,4-dien-1-yl)butanamide (PubChem CID 59929261) has the molecular formula C28H41Cl2NO3 and a molecular weight of 510.55 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3,5-dichloro-4-ethyl-2-hydroxycyclohexa-2,4-dien-1-yl)butanamide.

Molecular Properties

• Compound Name: 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3,5-dichloro-4-ethyl-2-hydroxycyclohexa-2,4-dien-1-yl)butanamide
• PubChem CID: 59929261
• Molecular Formula: C28H41Cl2NO3
• Molecular Weight: 510.55 g/mol
• Exact Mass: 509.25
• IUPAC Name: 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3,5-dichloro-4-ethyl-2-hydroxycyclohexa-2,4-dien-1-yl)butanamide
• SMILES: CCC1=C(Cl)CC(NC(=O)C(CC)Oc2ccc(C(C)(C)CC)cc2C(C)(C)CC)C(O)=C1Cl
• InChI: InChI=1S/C28H41Cl2NO3/c1-9-18-20(29)16-21(25(32)24(18)30)31-26(33)22(10-2)34-23-14-13-17(27(5,6)11-3)15-19(23)28(7,8)12-4/h13-15,21-22,32H,9-12,16H2,1-8H3,(H,31,33)
• InChIKey: DCYBRYUQUDMQLA-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3,5-dichloro-4-ethyl-2-hydroxycyclohexa-2,4-dien-1-yl)butanamide?

The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3,5-dichloro-4-ethyl-2-hydroxycyclohexa-2,4-dien-1-yl)butanamide (CID 59929261) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3,5-dichloro-4-ethyl-2-hydroxycyclohexa-2,4-dien-1-yl)butanamide.

What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3,5-dichloro-4-ethyl-2-hydroxycyclohexa-2,4-dien-1-yl)butanamide?

The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3,5-dichloro-4-ethyl-2-hydroxycyclohexa-2,4-dien-1-yl)butanamide is CCC1=C(Cl)CC(NC(=O)C(CC)Oc2ccc(C(C)(C)CC)cc2C(C)(C)CC)C(O)=C1Cl.

What is the InChIKey of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3,5-dichloro-4-ethyl-2-hydroxycyclohexa-2,4-dien-1-yl)butanamide?

The InChIKey is DCYBRYUQUDMQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41Cl2NO3/c1-9-18-20(29)16-21(25(32)24(18)30)31-26(33)22(10-2)34-23-14-13-17(27(5,6)11-3)15-19(23)28(7,8)12-4/h13-15,21-22,32H,9-12,16H2,1-8H3,(H,31,33).

What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3,5-dichloro-4-ethyl-2-hydroxycyclohexa-2,4-dien-1-yl)butanamide?

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3,5-dichloro-4-ethyl-2-hydroxycyclohexa-2,4-dien-1-yl)butanamide has a molecular weight of 510.55 g/mol, XLogP of 8.02, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3,5-dichloro-4-ethyl-2-hydroxycyclohexa-2,4-dien-1-yl)butanamide is sourced from PubChem (CID 59929261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).