N-[(2,4-dichlorophenyl)methyl]-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide

C32H27Cl2IN2O7 — CID 6718102

IUPACN-[(2,4-dichlorophenyl)methyl]-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide
SMILESO=C(NCCO)C1=C[C@H](Oc2ccccc2I)[C@@H](O)[C@H](N(Cc2ccc(Cl)cc2Cl)C(=O)c2cc3ccccc3oc2=O)C1
InChIInChI=1S/C32H27Cl2IN2O7/c33-21-10-9-19(23(34)16-21)17-37(31(41)22-13-18-5-1-3-7-26(18)44-32(22)42)25-14-20(30(40)36-11-12-38)15-28(29(25)39)43-27-8-4-2-6-24(27)35/h1-10,13,15-16,25,28-29,38-39H,11-12,14,17H2,(H,36,40)/t25-,28+,29+/m1/s1
InChIKeyHBOBGFLIRAVUGG-IGBKUBFESA-N
MW749.39 g/mol
LogP4.96
Rot. Bonds9

About N-[(2,4-dichlorophenyl)methyl]-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide

N-[(2,4-dichlorophenyl)methyl]-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide (PubChem CID 6718102) has the molecular formula C32H27Cl2IN2O7 and a molecular weight of 749.39 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide
PubChem CID6718102
Molecular FormulaC32H27Cl2IN2O7
Molecular Weight749.39 g/mol
Exact Mass748.02
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide
SMILESO=C(NCCO)C1=C[C@H](Oc2ccccc2I)[C@@H](O)[C@H](N(Cc2ccc(Cl)cc2Cl)C(=O)c2cc3ccccc3oc2=O)C1
InChIInChI=1S/C32H27Cl2IN2O7/c33-21-10-9-19(23(34)16-21)17-37(31(41)22-13-18-5-1-3-7-26(18)44-32(22)42)25-14-20(30(40)36-11-12-38)15-28(29(25)39)43-27-8-4-2-6-24(27)35/h1-10,13,15-16,25,28-29,38-39H,11-12,14,17H2,(H,36,40)/t25-,28+,29+/m1/s1
InChIKeyHBOBGFLIRAVUGG-IGBKUBFESA-N
XLogP4.96
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500749.39
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-[(4-methylphenyl)methyl]-2-oxochromene-3-carboxamide
CID 6718012
N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide
CID 6717862
N-hexyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide
CID 6717502
N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxo-N-(3-propan-2-yloxypropyl)chromene-3-carboxamide
CID 6717562
N-cycloheptyl-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide
CID 6717772
N-[2-(2,5-dimethoxyphenyl)ethyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide
CID 3687032
(3S,4S,5R)-5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6718095
(3S,4S,5R)-5-[(2,4-dichlorophenyl)methylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717319
N-[(2,4-dichlorophenyl)methyl]-N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide
CID 4068183
5-[(4-chlorophenyl)methyl-(3-methylbut-2-enoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 4655556
(3S,4S,5R)-5-[(4-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6718031
N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-hexyl-2-oxochromene-3-carboxamide
CID 5228126

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide (CID 6718102) is N-[(2,4-dichlorophenyl)methyl]-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide is O=C(NCCO)C1=C[C@H](Oc2ccccc2I)[C@@H](O)[C@H](N(Cc2ccc(Cl)cc2Cl)C(=O)c2cc3ccccc3oc2=O)C1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide?
The InChIKey is HBOBGFLIRAVUGG-IGBKUBFESA-N. The full InChI is InChI=1S/C32H27Cl2IN2O7/c33-21-10-9-19(23(34)16-21)17-37(31(41)22-13-18-5-1-3-7-26(18)44-32(22)42)25-14-20(30(40)36-11-12-38)15-28(29(25)39)43-27-8-4-2-6-24(27)35/h1-10,13,15-16,25,28-29,38-39H,11-12,14,17H2,(H,36,40)/t25-,28+,29+/m1/s1.
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide?
N-[(2,4-dichlorophenyl)methyl]-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide has a molecular weight of 749.39 g/mol, XLogP of 4.96, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 6718102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).