N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-(furan-3-ylmethyl)-7-methoxy-1-benzofuran-2-carboxamide

About N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-(furan-3-ylmethyl)-7-methoxy-1-benzofuran-2-carboxamide

N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-(furan-3-ylmethyl)-7-methoxy-1-benzofuran-2-carboxamide (PubChem CID 6719679) has the molecular formula C32H31IN2O10 and a molecular weight of 730.51 g/mol. Its IUPAC name is N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-(furan-3-ylmethyl)-7-methoxy-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name	N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-(furan-3-ylmethyl)-7-methoxy-1-benzofuran-2-carboxamide
PubChem CID	6719679
Molecular Formula	C32H31IN2O10
Molecular Weight	730.51 g/mol
Exact Mass	730.10
IUPAC Name	N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-(furan-3-ylmethyl)-7-methoxy-1-benzofuran-2-carboxamide
SMILES	COc1cc(C=O)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(Cc2ccoc2)C(=O)c2cc3cccc(OC)c3o2)[C@@H]1O
InChI	InChI=1S/C32H31IN2O10/c1-41-24-5-3-4-20-13-27(45-29(20)24)32(40)35(15-18-6-9-43-17-18)23-12-21(31(39)34-7-8-36)14-25(28(23)38)44-30-22(33)10-19(16-37)11-26(30)42-2/h3-6,9-11,13-14,16-17,23,25,28,36,38H,7-8,12,15H2,1-2H3,(H,34,39)/t23-,25+,28+/m1/s1
InChIKey	QXUKBQXFHVCIHC-CRRLPVGBSA-N
XLogP	3.72
TPSA	160.91 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	12
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	730.51
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-(furan-3-ylmethyl)-7-methoxy-1-benzofuran-2-carboxamide?

The IUPAC name of N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-(furan-3-ylmethyl)-7-methoxy-1-benzofuran-2-carboxamide (CID 6719679) is N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-(furan-3-ylmethyl)-7-methoxy-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-(furan-3-ylmethyl)-7-methoxy-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-(furan-3-ylmethyl)-7-methoxy-1-benzofuran-2-carboxamide is COc1cc(C=O)cc(I)c1O[C@H]1C=C(C(=O)NCCO)C[C@@H](N(Cc2ccoc2)C(=O)c2cc3cccc(OC)c3o2)[C@@H]1O.

What is the InChIKey of N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-(furan-3-ylmethyl)-7-methoxy-1-benzofuran-2-carboxamide?

The InChIKey is QXUKBQXFHVCIHC-CRRLPVGBSA-N. The full InChI is InChI=1S/C32H31IN2O10/c1-41-24-5-3-4-20-13-27(45-29(20)24)32(40)35(15-18-6-9-43-17-18)23-12-21(31(39)34-7-8-36)14-25(28(23)38)44-30-22(33)10-19(16-37)11-26(30)42-2/h3-6,9-11,13-14,16-17,23,25,28,36,38H,7-8,12,15H2,1-2H3,(H,34,39)/t23-,25+,28+/m1/s1.

What are the key properties of N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-(furan-3-ylmethyl)-7-methoxy-1-benzofuran-2-carboxamide?

N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-(furan-3-ylmethyl)-7-methoxy-1-benzofuran-2-carboxamide has a molecular weight of 730.51 g/mol, XLogP of 3.72, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,5S,6S)-5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-N-(furan-3-ylmethyl)-7-methoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 6719679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).