5-[cyclobutanecarbonyl-[(3,4-dichlorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide

C29H31Cl2IN2O7 — CID 5090828

About 5-[cyclobutanecarbonyl-[(3,4-dichlorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide

5-[cyclobutanecarbonyl-[(3,4-dichlorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (PubChem CID 5090828) has the molecular formula C29H31Cl2IN2O7 and a molecular weight of 717.38 g/mol. Its IUPAC name is 5-[cyclobutanecarbonyl-[(3,4-dichlorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 5-[cyclobutanecarbonyl-[(3,4-dichlorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• PubChem CID: 5090828
• Molecular Formula: C29H31Cl2IN2O7
• Molecular Weight: 717.38 g/mol
• Exact Mass: 716.06
• IUPAC Name: 5-[cyclobutanecarbonyl-[(3,4-dichlorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• SMILES: COc1cc(C=O)cc(I)c1OC1C=C(C(=O)NCCO)CC(N(Cc2ccc(Cl)c(Cl)c2)C(=O)C2CCC2)C1O
• InChI: InChI=1S/C29H31Cl2IN2O7/c1-40-25-11-17(15-36)10-22(32)27(25)41-24-13-19(28(38)33-7-8-35)12-23(26(24)37)34(29(39)18-3-2-4-18)14-16-5-6-20(30)21(31)9-16/h5-6,9-11,13,15,18,23-24,26,35,37H,2-4,7-8,12,14H2,1H3,(H,33,38)
• InChIKey: BTCGYRFGHIKWOP-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.38
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[cyclobutanecarbonyl-[(3,4-dichlorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The IUPAC name of 5-[cyclobutanecarbonyl-[(3,4-dichlorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (CID 5090828) is 5-[cyclobutanecarbonyl-[(3,4-dichlorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

What is the SMILES notation for 5-[cyclobutanecarbonyl-[(3,4-dichlorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The canonical SMILES for 5-[cyclobutanecarbonyl-[(3,4-dichlorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is COc1cc(C=O)cc(I)c1OC1C=C(C(=O)NCCO)CC(N(Cc2ccc(Cl)c(Cl)c2)C(=O)C2CCC2)C1O.

What is the InChIKey of 5-[cyclobutanecarbonyl-[(3,4-dichlorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The InChIKey is BTCGYRFGHIKWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2IN2O7/c1-40-25-11-17(15-36)10-22(32)27(25)41-24-13-19(28(38)33-7-8-35)12-23(26(24)37)34(29(39)18-3-2-4-18)14-16-5-6-20(30)21(31)9-16/h5-6,9-11,13,15,18,23-24,26,35,37H,2-4,7-8,12,14H2,1H3,(H,33,38).

What are the key properties of 5-[cyclobutanecarbonyl-[(3,4-dichlorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

5-[cyclobutanecarbonyl-[(3,4-dichlorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide has a molecular weight of 717.38 g/mol, XLogP of 4.16, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[cyclobutanecarbonyl-[(3,4-dichlorophenyl)methyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is sourced from PubChem (CID 5090828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).