(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol;2-hydroxybutanedioic acid

About (2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol;2-hydroxybutanedioic acid

(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol;2-hydroxybutanedioic acid (PubChem CID 87055579) has the molecular formula C32H34FNO9 and a molecular weight of 595.62 g/mol. Its IUPAC name is (2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol;2-hydroxybutanedioic acid.

Molecular Properties

Compound Name	(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol;2-hydroxybutanedioic acid
PubChem CID	87055579
Molecular Formula	C32H34FNO9
Molecular Weight	595.62 g/mol
Exact Mass	595.22
IUPAC Name	(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol;2-hydroxybutanedioic acid
SMILES	CC1=C(c2cccc(O)c2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21.O=C(O)CC(O)C(=O)O
InChI	InChI=1S/C28H28FNO4.C4H6O5/c1-18-25-14-23(32)7-10-26(25)34-28(27(18)21-3-2-4-22(31)13-21)20-5-8-24(9-6-20)33-12-11-30-16-19(15-29)17-30;5-2(4(8)9)1-3(6)7/h2-10,13-14,19,28,31-32H,11-12,15-17H2,1H3;2,5H,1H2,(H,6,7)(H,8,9)/t28-;/m0./s1
InChIKey	RIEBEZMNVOGBGU-JCOPYZAKSA-N
XLogP	4.35
TPSA	156.99 Å²
H-Bond Donors	5
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.62
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol;2-hydroxybutanedioic acid?

The IUPAC name of (2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol;2-hydroxybutanedioic acid (CID 87055579) is (2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol;2-hydroxybutanedioic acid.

What is the SMILES notation for (2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol;2-hydroxybutanedioic acid?

The canonical SMILES for (2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol;2-hydroxybutanedioic acid is CC1=C(c2cccc(O)c2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21.O=C(O)CC(O)C(=O)O.

What is the InChIKey of (2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol;2-hydroxybutanedioic acid?

The InChIKey is RIEBEZMNVOGBGU-JCOPYZAKSA-N. The full InChI is InChI=1S/C28H28FNO4.C4H6O5/c1-18-25-14-23(32)7-10-26(25)34-28(27(18)21-3-2-4-22(31)13-21)20-5-8-24(9-6-20)33-12-11-30-16-19(15-29)17-30;5-2(4(8)9)1-3(6)7/h2-10,13-14,19,28,31-32H,11-12,15-17H2,1H3;2,5H,1H2,(H,6,7)(H,8,9)/t28-;/m0./s1.

What are the key properties of (2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol;2-hydroxybutanedioic acid?

(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol;2-hydroxybutanedioic acid has a molecular weight of 595.62 g/mol, XLogP of 4.35, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol;2-hydroxybutanedioic acid is sourced from PubChem (CID 87055579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).