N'-[2-(2,4-dichlorophenoxy)acetyl]-15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carbohydrazide

C26H24Cl2N4O5 — CID 5261645

About N'-[2-(2,4-dichlorophenoxy)acetyl]-15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carbohydrazide

N'-[2-(2,4-dichlorophenoxy)acetyl]-15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carbohydrazide (PubChem CID 5261645) has the molecular formula C26H24Cl2N4O5 and a molecular weight of 543.41 g/mol. Its IUPAC name is N'-[2-(2,4-dichlorophenoxy)acetyl]-15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carbohydrazide.

Molecular Properties

• Compound Name: N'-[2-(2,4-dichlorophenoxy)acetyl]-15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carbohydrazide
• PubChem CID: 5261645
• Molecular Formula: C26H24Cl2N4O5
• Molecular Weight: 543.41 g/mol
• Exact Mass: 542.11
• IUPAC Name: N'-[2-(2,4-dichlorophenoxy)acetyl]-15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carbohydrazide
• SMILES: CC12CCC(C(=O)NNC(=O)COc3ccc(Cl)cc3Cl)(c3nc4cc5c(cc4nc31)OCO5)C2(C)C
• InChI: InChI=1S/C26H24Cl2N4O5/c1-24(2)25(3)6-7-26(24,22-21(25)29-15-9-18-19(37-12-36-18)10-16(15)30-22)23(34)32-31-20(33)11-35-17-5-4-13(27)8-14(17)28/h4-5,8-10H,6-7,11-12H2,1-3H3,(H,31,33)(H,32,34)
• InChIKey: ITPLYOOGURPWHL-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 111.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.41
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,4-dichlorophenoxy)acetyl]-15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carbohydrazide?

The IUPAC name of N'-[2-(2,4-dichlorophenoxy)acetyl]-15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carbohydrazide (CID 5261645) is N'-[2-(2,4-dichlorophenoxy)acetyl]-15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carbohydrazide.

What is the SMILES notation for N'-[2-(2,4-dichlorophenoxy)acetyl]-15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carbohydrazide?

The canonical SMILES for N'-[2-(2,4-dichlorophenoxy)acetyl]-15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carbohydrazide is CC12CCC(C(=O)NNC(=O)COc3ccc(Cl)cc3Cl)(c3nc4cc5c(cc4nc31)OCO5)C2(C)C.

What is the InChIKey of N'-[2-(2,4-dichlorophenoxy)acetyl]-15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carbohydrazide?

The InChIKey is ITPLYOOGURPWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N4O5/c1-24(2)25(3)6-7-26(24,22-21(25)29-15-9-18-19(37-12-36-18)10-16(15)30-22)23(34)32-31-20(33)11-35-17-5-4-13(27)8-14(17)28/h4-5,8-10H,6-7,11-12H2,1-3H3,(H,31,33)(H,32,34).

What are the key properties of N'-[2-(2,4-dichlorophenoxy)acetyl]-15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carbohydrazide?

N'-[2-(2,4-dichlorophenoxy)acetyl]-15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carbohydrazide has a molecular weight of 543.41 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(2,4-dichlorophenoxy)acetyl]-15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carbohydrazide is sourced from PubChem (CID 5261645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).