[7-fluoro-9-methoxy-2-(4-methoxyphenyl)-6-methyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-5-yl]methanol

C33H32FNO4 — CID 22559748

IUPAC[7-fluoro-9-methoxy-2-(4-methoxyphenyl)-6-methyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-5-yl]methanol
SMILESCOc1ccc(C2(c3ccc(N4CCCC4)cc3)C=Cc3c(CO)c(C)c4c(F)cc(OC)cc4c3O2)cc1
InChIInChI=1S/C33H32FNO4/c1-21-29(20-36)27-14-15-33(23-8-12-25(37-2)13-9-23,22-6-10-24(11-7-22)35-16-4-5-17-35)39-32(27)28-18-26(38-3)19-30(34)31(21)28/h6-15,18-19,36H,4-5,16-17,20H2,1-3H3
InChIKeyIZVSZXSWAZYORS-UHFFFAOYSA-N
MW525.62 g/mol
LogP6.75
Rot. Bonds6

About [7-fluoro-9-methoxy-2-(4-methoxyphenyl)-6-methyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-5-yl]methanol

[7-fluoro-9-methoxy-2-(4-methoxyphenyl)-6-methyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-5-yl]methanol (PubChem CID 22559748) has the molecular formula C33H32FNO4 and a molecular weight of 525.62 g/mol. Its IUPAC name is [7-fluoro-9-methoxy-2-(4-methoxyphenyl)-6-methyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-5-yl]methanol.

Molecular Properties

Compound Name[7-fluoro-9-methoxy-2-(4-methoxyphenyl)-6-methyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-5-yl]methanol
PubChem CID22559748
Molecular FormulaC33H32FNO4
Molecular Weight525.62 g/mol
Exact Mass525.23
IUPAC Name[7-fluoro-9-methoxy-2-(4-methoxyphenyl)-6-methyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-5-yl]methanol
SMILESCOc1ccc(C2(c3ccc(N4CCCC4)cc3)C=Cc3c(CO)c(C)c4c(F)cc(OC)cc4c3O2)cc1
InChIInChI=1S/C33H32FNO4/c1-21-29(20-36)27-14-15-33(23-8-12-25(37-2)13-9-23,22-6-10-24(11-7-22)35-16-4-5-17-35)39-32(27)28-18-26(38-3)19-30(34)31(21)28/h6-15,18-19,36H,4-5,16-17,20H2,1-3H3
InChIKeyIZVSZXSWAZYORS-UHFFFAOYSA-N
XLogP6.75
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.62
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-fluoro-9-methoxy-2-(4-methoxyphenyl)-6-methyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-5-yl]methanol?
The IUPAC name of [7-fluoro-9-methoxy-2-(4-methoxyphenyl)-6-methyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-5-yl]methanol (CID 22559748) is [7-fluoro-9-methoxy-2-(4-methoxyphenyl)-6-methyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-5-yl]methanol.
What is the SMILES notation for [7-fluoro-9-methoxy-2-(4-methoxyphenyl)-6-methyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-5-yl]methanol?
The canonical SMILES for [7-fluoro-9-methoxy-2-(4-methoxyphenyl)-6-methyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-5-yl]methanol is COc1ccc(C2(c3ccc(N4CCCC4)cc3)C=Cc3c(CO)c(C)c4c(F)cc(OC)cc4c3O2)cc1.
What is the InChIKey of [7-fluoro-9-methoxy-2-(4-methoxyphenyl)-6-methyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-5-yl]methanol?
The InChIKey is IZVSZXSWAZYORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FNO4/c1-21-29(20-36)27-14-15-33(23-8-12-25(37-2)13-9-23,22-6-10-24(11-7-22)35-16-4-5-17-35)39-32(27)28-18-26(38-3)19-30(34)31(21)28/h6-15,18-19,36H,4-5,16-17,20H2,1-3H3.
What are the key properties of [7-fluoro-9-methoxy-2-(4-methoxyphenyl)-6-methyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-5-yl]methanol?
[7-fluoro-9-methoxy-2-(4-methoxyphenyl)-6-methyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-5-yl]methanol has a molecular weight of 525.62 g/mol, XLogP of 6.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-fluoro-9-methoxy-2-(4-methoxyphenyl)-6-methyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromen-5-yl]methanol is sourced from PubChem (CID 22559748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).