N-benzyl-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide

C27H31IN2O6 — CID 4257084

IUPACN-benzyl-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide
SMILESO=C(NCCO)C1=CC(Oc2ccccc2I)C(O)C(N(Cc2ccccc2)C(=O)C2CCCO2)C1
InChIInChI=1S/C27H31IN2O6/c28-20-9-4-5-10-22(20)36-24-16-19(26(33)29-12-13-31)15-21(25(24)32)30(17-18-7-2-1-3-8-18)27(34)23-11-6-14-35-23/h1-5,7-10,16,21,23-25,31-32H,6,11-15,17H2,(H,29,33)
InChIKeyGEHXKYBAYFDYCA-UHFFFAOYSA-N
MW606.46 g/mol
LogP2.41
Rot. Bonds9

About N-benzyl-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide

N-benzyl-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide (PubChem CID 4257084) has the molecular formula C27H31IN2O6 and a molecular weight of 606.46 g/mol. Its IUPAC name is N-benzyl-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide
PubChem CID4257084
Molecular FormulaC27H31IN2O6
Molecular Weight606.46 g/mol
Exact Mass606.12
IUPAC NameN-benzyl-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide
SMILESO=C(NCCO)C1=CC(Oc2ccccc2I)C(O)C(N(Cc2ccccc2)C(=O)C2CCCO2)C1
InChIInChI=1S/C27H31IN2O6/c28-20-9-4-5-10-22(20)36-24-16-19(26(33)29-12-13-31)15-21(25(24)32)30(17-18-7-2-1-3-8-18)27(34)23-11-6-14-35-23/h1-5,7-10,16,21,23-25,31-32H,6,11-15,17H2,(H,29,33)
InChIKeyGEHXKYBAYFDYCA-UHFFFAOYSA-N
XLogP2.41
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.46
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-fluorophenyl)methyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide
CID 4065847
N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide
CID 4570900
N-benzyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]oxolane-2-carboxamide
CID 6721489
N-(1-adamantylmethyl)-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide
CID 5096494
N-(3-ethoxypropyl)-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide
CID 6717524
N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(3-propan-2-yloxypropyl)oxolane-2-carboxamide
CID 5213819
(3S,4S,5R)-5-[benzyl-(2-phenylacetyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717923
(3S,4S,5R)-5-[benzyl(3-cyclopentylpropanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717917
5-[acetyl(oxolan-2-ylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 5056176
(3S,4S,5R)-5-[(4-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6718031
N-[(4-fluorophenyl)methyl]-N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]oxolane-2-carboxamide
CID 6719762
5-[cyclopentanecarbonyl-[(3,4-dichlorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 4536174

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide?
The IUPAC name of N-benzyl-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide (CID 4257084) is N-benzyl-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide.
What is the SMILES notation for N-benzyl-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide?
The canonical SMILES for N-benzyl-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide is O=C(NCCO)C1=CC(Oc2ccccc2I)C(O)C(N(Cc2ccccc2)C(=O)C2CCCO2)C1.
What is the InChIKey of N-benzyl-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide?
The InChIKey is GEHXKYBAYFDYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31IN2O6/c28-20-9-4-5-10-22(20)36-24-16-19(26(33)29-12-13-31)15-21(25(24)32)30(17-18-7-2-1-3-8-18)27(34)23-11-6-14-35-23/h1-5,7-10,16,21,23-25,31-32H,6,11-15,17H2,(H,29,33).
What are the key properties of N-benzyl-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide?
N-benzyl-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide has a molecular weight of 606.46 g/mol, XLogP of 2.41, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide is sourced from PubChem (CID 4257084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).