1-[4-[7-fluoro-9-methoxy-2-(4-methoxyphenyl)-5-methylbenzo[h]chromen-2-yl]phenyl]pyrrolidine

C32H30FNO3 — CID 22559742

IUPAC1-[4-[7-fluoro-9-methoxy-2-(4-methoxyphenyl)-5-methylbenzo[h]chromen-2-yl]phenyl]pyrrolidine
SMILESCOc1ccc(C2(c3ccc(N4CCCC4)cc3)C=Cc3c(C)cc4c(F)cc(OC)cc4c3O2)cc1
InChIInChI=1S/C32H30FNO3/c1-21-18-28-29(19-26(36-3)20-30(28)33)31-27(21)14-15-32(37-31,23-8-12-25(35-2)13-9-23)22-6-10-24(11-7-22)34-16-4-5-17-34/h6-15,18-20H,4-5,16-17H2,1-3H3
InChIKeySBAFCMABKPBPJE-UHFFFAOYSA-N
MW495.59 g/mol
LogP7.25
Rot. Bonds5

About 1-[4-[7-fluoro-9-methoxy-2-(4-methoxyphenyl)-5-methylbenzo[h]chromen-2-yl]phenyl]pyrrolidine

1-[4-[7-fluoro-9-methoxy-2-(4-methoxyphenyl)-5-methylbenzo[h]chromen-2-yl]phenyl]pyrrolidine (PubChem CID 22559742) has the molecular formula C32H30FNO3 and a molecular weight of 495.59 g/mol. Its IUPAC name is 1-[4-[7-fluoro-9-methoxy-2-(4-methoxyphenyl)-5-methylbenzo[h]chromen-2-yl]phenyl]pyrrolidine.

Molecular Properties

Compound Name1-[4-[7-fluoro-9-methoxy-2-(4-methoxyphenyl)-5-methylbenzo[h]chromen-2-yl]phenyl]pyrrolidine
PubChem CID22559742
Molecular FormulaC32H30FNO3
Molecular Weight495.59 g/mol
Exact Mass495.22
IUPAC Name1-[4-[7-fluoro-9-methoxy-2-(4-methoxyphenyl)-5-methylbenzo[h]chromen-2-yl]phenyl]pyrrolidine
SMILESCOc1ccc(C2(c3ccc(N4CCCC4)cc3)C=Cc3c(C)cc4c(F)cc(OC)cc4c3O2)cc1
InChIInChI=1S/C32H30FNO3/c1-21-18-28-29(19-26(36-3)20-30(28)33)31-27(21)14-15-32(37-31,23-8-12-25(35-2)13-9-23)22-6-10-24(11-7-22)34-16-4-5-17-34/h6-15,18-20H,4-5,16-17H2,1-3H3
InChIKeySBAFCMABKPBPJE-UHFFFAOYSA-N
XLogP7.25
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.59
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[4-[7-fluoro-9-methoxy-2-(4-methoxyphenyl)-5-methylbenzo[h]chromen-2-yl]phenyl]pyrrolidine?
The IUPAC name of 1-[4-[7-fluoro-9-methoxy-2-(4-methoxyphenyl)-5-methylbenzo[h]chromen-2-yl]phenyl]pyrrolidine (CID 22559742) is 1-[4-[7-fluoro-9-methoxy-2-(4-methoxyphenyl)-5-methylbenzo[h]chromen-2-yl]phenyl]pyrrolidine.
What is the SMILES notation for 1-[4-[7-fluoro-9-methoxy-2-(4-methoxyphenyl)-5-methylbenzo[h]chromen-2-yl]phenyl]pyrrolidine?
The canonical SMILES for 1-[4-[7-fluoro-9-methoxy-2-(4-methoxyphenyl)-5-methylbenzo[h]chromen-2-yl]phenyl]pyrrolidine is COc1ccc(C2(c3ccc(N4CCCC4)cc3)C=Cc3c(C)cc4c(F)cc(OC)cc4c3O2)cc1.
What is the InChIKey of 1-[4-[7-fluoro-9-methoxy-2-(4-methoxyphenyl)-5-methylbenzo[h]chromen-2-yl]phenyl]pyrrolidine?
The InChIKey is SBAFCMABKPBPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FNO3/c1-21-18-28-29(19-26(36-3)20-30(28)33)31-27(21)14-15-32(37-31,23-8-12-25(35-2)13-9-23)22-6-10-24(11-7-22)34-16-4-5-17-34/h6-15,18-20H,4-5,16-17H2,1-3H3.
What are the key properties of 1-[4-[7-fluoro-9-methoxy-2-(4-methoxyphenyl)-5-methylbenzo[h]chromen-2-yl]phenyl]pyrrolidine?
1-[4-[7-fluoro-9-methoxy-2-(4-methoxyphenyl)-5-methylbenzo[h]chromen-2-yl]phenyl]pyrrolidine has a molecular weight of 495.59 g/mol, XLogP of 7.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-fluoro-9-methoxy-2-(4-methoxyphenyl)-5-methylbenzo[h]chromen-2-yl]phenyl]pyrrolidine is sourced from PubChem (CID 22559742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).