4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(2-methoxyphenyl)ethyl-propanoylamino]cyclohexene-1-carboxamide

About 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(2-methoxyphenyl)ethyl-propanoylamino]cyclohexene-1-carboxamide

4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(2-methoxyphenyl)ethyl-propanoylamino]cyclohexene-1-carboxamide (PubChem CID 4308063) has the molecular formula C29H37IN2O8 and a molecular weight of 668.53 g/mol. Its IUPAC name is 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(2-methoxyphenyl)ethyl-propanoylamino]cyclohexene-1-carboxamide.

Molecular Properties

Compound Name	4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(2-methoxyphenyl)ethyl-propanoylamino]cyclohexene-1-carboxamide
PubChem CID	4308063
Molecular Formula	C29H37IN2O8
Molecular Weight	668.53 g/mol
Exact Mass	668.16
IUPAC Name	4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(2-methoxyphenyl)ethyl-propanoylamino]cyclohexene-1-carboxamide
SMILES	CCC(=O)N(CCc1ccccc1OC)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(CO)cc2OC)C1O
InChI	InChI=1S/C29H37IN2O8/c1-4-26(35)32(11-9-19-7-5-6-8-23(19)38-2)22-15-20(29(37)31-10-12-33)16-24(27(22)36)40-28-21(30)13-18(17-34)14-25(28)39-3/h5-8,13-14,16,22,24,27,33-34,36H,4,9-12,15,17H2,1-3H3,(H,31,37)
InChIKey	LTOZHKSUAKNWCB-UHFFFAOYSA-N
XLogP	2.20
TPSA	137.79 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	13
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.53
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(2-methoxyphenyl)ethyl-propanoylamino]cyclohexene-1-carboxamide?

The IUPAC name of 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(2-methoxyphenyl)ethyl-propanoylamino]cyclohexene-1-carboxamide (CID 4308063) is 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(2-methoxyphenyl)ethyl-propanoylamino]cyclohexene-1-carboxamide.

What is the SMILES notation for 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(2-methoxyphenyl)ethyl-propanoylamino]cyclohexene-1-carboxamide?

The canonical SMILES for 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(2-methoxyphenyl)ethyl-propanoylamino]cyclohexene-1-carboxamide is CCC(=O)N(CCc1ccccc1OC)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(CO)cc2OC)C1O.

What is the InChIKey of 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(2-methoxyphenyl)ethyl-propanoylamino]cyclohexene-1-carboxamide?

The InChIKey is LTOZHKSUAKNWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37IN2O8/c1-4-26(35)32(11-9-19-7-5-6-8-23(19)38-2)22-15-20(29(37)31-10-12-33)16-24(27(22)36)40-28-21(30)13-18(17-34)14-25(28)39-3/h5-8,13-14,16,22,24,27,33-34,36H,4,9-12,15,17H2,1-3H3,(H,31,37).

What are the key properties of 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(2-methoxyphenyl)ethyl-propanoylamino]cyclohexene-1-carboxamide?

4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(2-methoxyphenyl)ethyl-propanoylamino]cyclohexene-1-carboxamide has a molecular weight of 668.53 g/mol, XLogP of 2.20, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-(2-methoxyphenyl)ethyl-propanoylamino]cyclohexene-1-carboxamide is sourced from PubChem (CID 4308063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).