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

C33H32FNO4 — CID 22559741

IUPAC1-[4-[9-fluoro-7-methoxy-5-(methoxymethyl)-2-(4-methoxyphenyl)benzo[h]chromen-2-yl]phenyl]pyrrolidine
SMILESCOCc1cc2c(OC)cc(F)cc2c2c1C=CC(c1ccc(OC)cc1)(c1ccc(N3CCCC3)cc1)O2
InChIInChI=1S/C33H32FNO4/c1-36-21-22-18-29-30(19-25(34)20-31(29)38-3)32-28(22)14-15-33(39-32,24-8-12-27(37-2)13-9-24)23-6-10-26(11-7-23)35-16-4-5-17-35/h6-15,18-20H,4-5,16-17,21H2,1-3H3
InChIKeyLMMLOUWBLJBZDU-UHFFFAOYSA-N
MW525.62 g/mol
LogP7.09
Rot. Bonds7

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

1-[4-[9-fluoro-7-methoxy-5-(methoxymethyl)-2-(4-methoxyphenyl)benzo[h]chromen-2-yl]phenyl]pyrrolidine (PubChem CID 22559741) has the molecular formula C33H32FNO4 and a molecular weight of 525.62 g/mol. Its IUPAC name is 1-[4-[9-fluoro-7-methoxy-5-(methoxymethyl)-2-(4-methoxyphenyl)benzo[h]chromen-2-yl]phenyl]pyrrolidine.

Molecular Properties

Compound Name1-[4-[9-fluoro-7-methoxy-5-(methoxymethyl)-2-(4-methoxyphenyl)benzo[h]chromen-2-yl]phenyl]pyrrolidine
PubChem CID22559741
Molecular FormulaC33H32FNO4
Molecular Weight525.62 g/mol
Exact Mass525.23
IUPAC Name1-[4-[9-fluoro-7-methoxy-5-(methoxymethyl)-2-(4-methoxyphenyl)benzo[h]chromen-2-yl]phenyl]pyrrolidine
SMILESCOCc1cc2c(OC)cc(F)cc2c2c1C=CC(c1ccc(OC)cc1)(c1ccc(N3CCCC3)cc1)O2
InChIInChI=1S/C33H32FNO4/c1-36-21-22-18-29-30(19-25(34)20-31(29)38-3)32-28(22)14-15-33(39-32,24-8-12-27(37-2)13-9-24)23-6-10-26(11-7-23)35-16-4-5-17-35/h6-15,18-20H,4-5,16-17,21H2,1-3H3
InChIKeyLMMLOUWBLJBZDU-UHFFFAOYSA-N
XLogP7.09
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.62
LogP ≤ 57.09
H-Bond Donors ≤ 50
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 1-[4-[9-fluoro-7-methoxy-5-(methoxymethyl)-2-(4-methoxyphenyl)benzo[h]chromen-2-yl]phenyl]pyrrolidine?
The IUPAC name of 1-[4-[9-fluoro-7-methoxy-5-(methoxymethyl)-2-(4-methoxyphenyl)benzo[h]chromen-2-yl]phenyl]pyrrolidine (CID 22559741) is 1-[4-[9-fluoro-7-methoxy-5-(methoxymethyl)-2-(4-methoxyphenyl)benzo[h]chromen-2-yl]phenyl]pyrrolidine.
What is the SMILES notation for 1-[4-[9-fluoro-7-methoxy-5-(methoxymethyl)-2-(4-methoxyphenyl)benzo[h]chromen-2-yl]phenyl]pyrrolidine?
The canonical SMILES for 1-[4-[9-fluoro-7-methoxy-5-(methoxymethyl)-2-(4-methoxyphenyl)benzo[h]chromen-2-yl]phenyl]pyrrolidine is COCc1cc2c(OC)cc(F)cc2c2c1C=CC(c1ccc(OC)cc1)(c1ccc(N3CCCC3)cc1)O2.
What is the InChIKey of 1-[4-[9-fluoro-7-methoxy-5-(methoxymethyl)-2-(4-methoxyphenyl)benzo[h]chromen-2-yl]phenyl]pyrrolidine?
The InChIKey is LMMLOUWBLJBZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FNO4/c1-36-21-22-18-29-30(19-25(34)20-31(29)38-3)32-28(22)14-15-33(39-32,24-8-12-27(37-2)13-9-24)23-6-10-26(11-7-23)35-16-4-5-17-35/h6-15,18-20H,4-5,16-17,21H2,1-3H3.
What are the key properties of 1-[4-[9-fluoro-7-methoxy-5-(methoxymethyl)-2-(4-methoxyphenyl)benzo[h]chromen-2-yl]phenyl]pyrrolidine?
1-[4-[9-fluoro-7-methoxy-5-(methoxymethyl)-2-(4-methoxyphenyl)benzo[h]chromen-2-yl]phenyl]pyrrolidine has a molecular weight of 525.62 g/mol, XLogP of 7.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[9-fluoro-7-methoxy-5-(methoxymethyl)-2-(4-methoxyphenyl)benzo[h]chromen-2-yl]phenyl]pyrrolidine is sourced from PubChem (CID 22559741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).