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

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

3-cyclopentylpropanoic acid;(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol (PubChem CID 87055426) has the molecular formula C36H42FNO6 and a molecular weight of 603.73 g/mol. Its IUPAC name is 3-cyclopentylpropanoic acid;(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol.

Molecular Properties

Compound Name	3-cyclopentylpropanoic acid;(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
PubChem CID	87055426
Molecular Formula	C36H42FNO6
Molecular Weight	603.73 g/mol
Exact Mass	603.30
IUPAC Name	3-cyclopentylpropanoic acid;(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
SMILES	CC1=C(c2cccc(O)c2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21.O=C(O)CCC1CCCC1
InChI	InChI=1S/C28H28FNO4.C8H14O2/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;9-8(10)6-5-7-3-1-2-4-7/h2-10,13-14,19,28,31-32H,11-12,15-17H2,1H3;7H,1-6H2,(H,9,10)/t28-;/m0./s1
InChIKey	QABGGZDZRCBXLF-JCOPYZAKSA-N
XLogP	7.48
TPSA	99.46 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.73
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 3-cyclopentylpropanoic acid;(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol (CID 87055426) is 3-cyclopentylpropanoic acid;(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol.

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

The canonical SMILES for 3-cyclopentylpropanoic acid;(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol is CC1=C(c2cccc(O)c2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21.O=C(O)CCC1CCCC1.

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

The InChIKey is QABGGZDZRCBXLF-JCOPYZAKSA-N. The full InChI is InChI=1S/C28H28FNO4.C8H14O2/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;9-8(10)6-5-7-3-1-2-4-7/h2-10,13-14,19,28,31-32H,11-12,15-17H2,1H3;7H,1-6H2,(H,9,10)/t28-;/m0./s1.

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

3-cyclopentylpropanoic acid;(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol has a molecular weight of 603.73 g/mol, XLogP of 7.48, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentylpropanoic acid;(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol is sourced from PubChem (CID 87055426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).