8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-7-(2-phenylethoxy)-2,3-dihydrochromen-4-one

C41H43NO7 — CID 163180128

IUPAC8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-7-(2-phenylethoxy)-2,3-dihydrochromen-4-one
SMILESCCc1cc(-c2cccc(CCc3c(OCCc4ccccc4)c(OC)c(OCCCO)c4c3OC(c3ccc(O)cc3)CC4=O)c2)c[nH]1
InChIInChI=1S/C41H43NO7/c1-3-32-24-31(26-42-32)30-12-7-11-28(23-30)13-18-34-38-37(35(45)25-36(49-38)29-14-16-33(44)17-15-29)40(47-21-8-20-43)41(46-2)39(34)48-22-19-27-9-5-4-6-10-27/h4-7,9-12,14-17,23-24,26,36,42-44H,3,8,13,18-22,25H2,1-2H3
InChIKeyGGRBZORTRQHQPC-UHFFFAOYSA-N
MW661.80 g/mol
LogP7.83
Rot. Bonds15

About 8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-7-(2-phenylethoxy)-2,3-dihydrochromen-4-one

8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-7-(2-phenylethoxy)-2,3-dihydrochromen-4-one (PubChem CID 163180128) has the molecular formula C41H43NO7 and a molecular weight of 661.80 g/mol. Its IUPAC name is 8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-7-(2-phenylethoxy)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-7-(2-phenylethoxy)-2,3-dihydrochromen-4-one
PubChem CID163180128
Molecular FormulaC41H43NO7
Molecular Weight661.80 g/mol
Exact Mass661.30
IUPAC Name8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-7-(2-phenylethoxy)-2,3-dihydrochromen-4-one
SMILESCCc1cc(-c2cccc(CCc3c(OCCc4ccccc4)c(OC)c(OCCCO)c4c3OC(c3ccc(O)cc3)CC4=O)c2)c[nH]1
InChIInChI=1S/C41H43NO7/c1-3-32-24-31(26-42-32)30-12-7-11-28(23-30)13-18-34-38-37(35(45)25-36(49-38)29-14-16-33(44)17-15-29)40(47-21-8-20-43)41(46-2)39(34)48-22-19-27-9-5-4-6-10-27/h4-7,9-12,14-17,23-24,26,36,42-44H,3,8,13,18-22,25H2,1-2H3
InChIKeyGGRBZORTRQHQPC-UHFFFAOYSA-N
XLogP7.83
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.80
LogP ≤ 57.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-7-(2-phenylethoxy)-2,3-dihydrochromen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-7-(2-phenylethoxy)-2,3-dihydrochromen-4-one?
The IUPAC name of 8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-7-(2-phenylethoxy)-2,3-dihydrochromen-4-one (CID 163180128) is 8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-7-(2-phenylethoxy)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-7-(2-phenylethoxy)-2,3-dihydrochromen-4-one?
The canonical SMILES for 8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-7-(2-phenylethoxy)-2,3-dihydrochromen-4-one is CCc1cc(-c2cccc(CCc3c(OCCc4ccccc4)c(OC)c(OCCCO)c4c3OC(c3ccc(O)cc3)CC4=O)c2)c[nH]1.
What is the InChIKey of 8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-7-(2-phenylethoxy)-2,3-dihydrochromen-4-one?
The InChIKey is GGRBZORTRQHQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43NO7/c1-3-32-24-31(26-42-32)30-12-7-11-28(23-30)13-18-34-38-37(35(45)25-36(49-38)29-14-16-33(44)17-15-29)40(47-21-8-20-43)41(46-2)39(34)48-22-19-27-9-5-4-6-10-27/h4-7,9-12,14-17,23-24,26,36,42-44H,3,8,13,18-22,25H2,1-2H3.
What are the key properties of 8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-7-(2-phenylethoxy)-2,3-dihydrochromen-4-one?
8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-7-(2-phenylethoxy)-2,3-dihydrochromen-4-one has a molecular weight of 661.80 g/mol, XLogP of 7.83, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-7-(2-phenylethoxy)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 163180128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).