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

C28H29NO4 — CID 54766636

IUPAC2-[4-[(2S)-2-(azetidin-1-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
SMILESCC1=C(c2cccc(O)c2)C(c2ccc(OC[C@H](C)N3CCC3)cc2)Oc2ccc(O)cc21
InChIInChI=1S/C28H29NO4/c1-18(29-13-4-14-29)17-32-24-10-7-20(8-11-24)28-27(21-5-3-6-22(30)15-21)19(2)25-16-23(31)9-12-26(25)33-28/h3,5-12,15-16,18,28,30-31H,4,13-14,17H2,1-2H3/t18-,28?/m0/s1
InChIKeyMCHMIAOISTZARG-BVFFRPSBSA-N
MW443.54 g/mol
LogP5.64
Rot. Bonds6

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

2-[4-[(2S)-2-(azetidin-1-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol (PubChem CID 54766636) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is 2-[4-[(2S)-2-(azetidin-1-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol.

Molecular Properties

Compound Name2-[4-[(2S)-2-(azetidin-1-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
PubChem CID54766636
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Name2-[4-[(2S)-2-(azetidin-1-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
SMILESCC1=C(c2cccc(O)c2)C(c2ccc(OC[C@H](C)N3CCC3)cc2)Oc2ccc(O)cc21
InChIInChI=1S/C28H29NO4/c1-18(29-13-4-14-29)17-32-24-10-7-20(8-11-24)28-27(21-5-3-6-22(30)15-21)19(2)25-16-23(31)9-12-26(25)33-28/h3,5-12,15-16,18,28,30-31H,4,13-14,17H2,1-2H3/t18-,28?/m0/s1
InChIKeyMCHMIAOISTZARG-BVFFRPSBSA-N
XLogP5.64
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 55.64
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-[(2S)-2-(azetidin-1-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol?
The IUPAC name of 2-[4-[(2S)-2-(azetidin-1-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol (CID 54766636) is 2-[4-[(2S)-2-(azetidin-1-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol.
What is the SMILES notation for 2-[4-[(2S)-2-(azetidin-1-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol?
The canonical SMILES for 2-[4-[(2S)-2-(azetidin-1-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol is CC1=C(c2cccc(O)c2)C(c2ccc(OC[C@H](C)N3CCC3)cc2)Oc2ccc(O)cc21.
What is the InChIKey of 2-[4-[(2S)-2-(azetidin-1-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol?
The InChIKey is MCHMIAOISTZARG-BVFFRPSBSA-N. The full InChI is InChI=1S/C28H29NO4/c1-18(29-13-4-14-29)17-32-24-10-7-20(8-11-24)28-27(21-5-3-6-22(30)15-21)19(2)25-16-23(31)9-12-26(25)33-28/h3,5-12,15-16,18,28,30-31H,4,13-14,17H2,1-2H3/t18-,28?/m0/s1.
What are the key properties of 2-[4-[(2S)-2-(azetidin-1-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol?
2-[4-[(2S)-2-(azetidin-1-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol has a molecular weight of 443.54 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-(azetidin-1-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol is sourced from PubChem (CID 54766636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).