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

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

(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol;2-hydroxybenzoic acid (PubChem CID 87055586) has the molecular formula C35H34FNO7 and a molecular weight of 599.66 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-hydroxybenzoic 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-hydroxybenzoic acid
PubChem CID	87055586
Molecular Formula	C35H34FNO7
Molecular Weight	599.66 g/mol
Exact Mass	599.23
IUPAC Name	(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol;2-hydroxybenzoic acid
SMILES	CC1=C(c2cccc(O)c2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21.O=C(O)c1ccccc1O
InChI	InChI=1S/C28H28FNO4.C7H6O3/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;8-6-4-2-1-3-5(6)7(9)10/h2-10,13-14,19,28,31-32H,11-12,15-17H2,1H3;1-4,8H,(H,9,10)/t28-;/m0./s1
InChIKey	ZFBYOHHTDZTVJV-JCOPYZAKSA-N
XLogP	6.53
TPSA	119.69 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.66
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-hydroxybenzoic 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-hydroxybenzoic acid (CID 87055586) is (2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol;2-hydroxybenzoic 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-hydroxybenzoic 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-hydroxybenzoic acid is CC1=C(c2cccc(O)c2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21.O=C(O)c1ccccc1O.

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-hydroxybenzoic acid?

The InChIKey is ZFBYOHHTDZTVJV-JCOPYZAKSA-N. The full InChI is InChI=1S/C28H28FNO4.C7H6O3/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;8-6-4-2-1-3-5(6)7(9)10/h2-10,13-14,19,28,31-32H,11-12,15-17H2,1H3;1-4,8H,(H,9,10)/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-hydroxybenzoic acid?

(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol;2-hydroxybenzoic acid has a molecular weight of 599.66 g/mol, XLogP of 6.53, 8 rotatable bonds, 4 hydrogen bond donors, and 7 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-hydroxybenzoic acid is sourced from PubChem (CID 87055586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).