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

C27H27NO4 — CID 54767099

IUPAC2-[4-[2-(azetidin-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
SMILESCC1=C(c2cccc(O)c2)C(c2ccc(OCCN3CCC3)cc2)Oc2ccc(O)cc21
InChIInChI=1S/C27H27NO4/c1-18-24-17-22(30)8-11-25(24)32-27(26(18)20-4-2-5-21(29)16-20)19-6-9-23(10-7-19)31-15-14-28-12-3-13-28/h2,4-11,16-17,27,29-30H,3,12-15H2,1H3
InChIKeyIWCPMHMQEOGKKJ-UHFFFAOYSA-N
MW429.52 g/mol
LogP5.25
Rot. Bonds6

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

2-[4-[2-(azetidin-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol (PubChem CID 54767099) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[4-[2-(azetidin-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol.

Molecular Properties

Compound Name2-[4-[2-(azetidin-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
PubChem CID54767099
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Name2-[4-[2-(azetidin-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
SMILESCC1=C(c2cccc(O)c2)C(c2ccc(OCCN3CCC3)cc2)Oc2ccc(O)cc21
InChIInChI=1S/C27H27NO4/c1-18-24-17-22(30)8-11-25(24)32-27(26(18)20-4-2-5-21(29)16-20)19-6-9-23(10-7-19)31-15-14-28-12-3-13-28/h2,4-11,16-17,27,29-30H,3,12-15H2,1H3
InChIKeyIWCPMHMQEOGKKJ-UHFFFAOYSA-N
XLogP5.25
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(azetidin-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol?
The IUPAC name of 2-[4-[2-(azetidin-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol (CID 54767099) is 2-[4-[2-(azetidin-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol.
What is the SMILES notation for 2-[4-[2-(azetidin-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol?
The canonical SMILES for 2-[4-[2-(azetidin-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol is CC1=C(c2cccc(O)c2)C(c2ccc(OCCN3CCC3)cc2)Oc2ccc(O)cc21.
What is the InChIKey of 2-[4-[2-(azetidin-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol?
The InChIKey is IWCPMHMQEOGKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO4/c1-18-24-17-22(30)8-11-25(24)32-27(26(18)20-4-2-5-21(29)16-20)19-6-9-23(10-7-19)31-15-14-28-12-3-13-28/h2,4-11,16-17,27,29-30H,3,12-15H2,1H3.
What are the key properties of 2-[4-[2-(azetidin-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol?
2-[4-[2-(azetidin-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol has a molecular weight of 429.52 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(azetidin-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol is sourced from PubChem (CID 54767099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).