3-(3-fluoro-4-hydroxyphenyl)-2-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol

About 3-(3-fluoro-4-hydroxyphenyl)-2-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol

3-(3-fluoro-4-hydroxyphenyl)-2-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol (PubChem CID 78132255) has the molecular formula C29H29F2NO4 and a molecular weight of 493.55 g/mol. Its IUPAC name is 3-(3-fluoro-4-hydroxyphenyl)-2-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol.

Molecular Properties

Compound Name	3-(3-fluoro-4-hydroxyphenyl)-2-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol
PubChem CID	78132255
Molecular Formula	C29H29F2NO4
Molecular Weight	493.55 g/mol
Exact Mass	493.21
IUPAC Name	3-(3-fluoro-4-hydroxyphenyl)-2-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol
SMILES	CC1=C(c2ccc(O)c(F)c2)C(c2ccc(OCCN3CCC(CF)C3)cc2)Oc2ccc(O)cc21
InChI	InChI=1S/C29H29F2NO4/c1-18-24-15-22(33)5-9-27(24)36-29(28(18)21-4-8-26(34)25(31)14-21)20-2-6-23(7-3-20)35-13-12-32-11-10-19(16-30)17-32/h2-9,14-15,19,29,33-34H,10-13,16-17H2,1H3
InChIKey	QZSJWKWWPYQRBX-UHFFFAOYSA-N
XLogP	5.97
TPSA	62.16 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.55
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-hydroxyphenyl)-2-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol?

The IUPAC name of 3-(3-fluoro-4-hydroxyphenyl)-2-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol (CID 78132255) is 3-(3-fluoro-4-hydroxyphenyl)-2-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol.

What is the SMILES notation for 3-(3-fluoro-4-hydroxyphenyl)-2-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol?

The canonical SMILES for 3-(3-fluoro-4-hydroxyphenyl)-2-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol is CC1=C(c2ccc(O)c(F)c2)C(c2ccc(OCCN3CCC(CF)C3)cc2)Oc2ccc(O)cc21.

What is the InChIKey of 3-(3-fluoro-4-hydroxyphenyl)-2-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol?

The InChIKey is QZSJWKWWPYQRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2NO4/c1-18-24-15-22(33)5-9-27(24)36-29(28(18)21-4-8-26(34)25(31)14-21)20-2-6-23(7-3-20)35-13-12-32-11-10-19(16-30)17-32/h2-9,14-15,19,29,33-34H,10-13,16-17H2,1H3.

What are the key properties of 3-(3-fluoro-4-hydroxyphenyl)-2-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol?

3-(3-fluoro-4-hydroxyphenyl)-2-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol has a molecular weight of 493.55 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-fluoro-4-hydroxyphenyl)-2-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol is sourced from PubChem (CID 78132255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).