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

C29H30ClNO4 — CID 121421850

IUPAC7-chloro-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
SMILESCCC1CN(CCOc2ccc(C3Oc4cc(Cl)c(O)cc4C(C)=C3c3cccc(O)c3)cc2)C1
InChIInChI=1S/C29H30ClNO4/c1-3-19-16-31(17-19)11-12-34-23-9-7-20(8-10-23)29-28(21-5-4-6-22(32)13-21)18(2)24-14-26(33)25(30)15-27(24)35-29/h4-10,13-15,19,29,32-33H,3,11-12,16-17H2,1-2H3
InChIKeyHMZGGTDKMPBYEV-UHFFFAOYSA-N
MW492.02 g/mol
LogP6.54
Rot. Bonds7

About 7-chloro-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol

7-chloro-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol (PubChem CID 121421850) has the molecular formula C29H30ClNO4 and a molecular weight of 492.02 g/mol. Its IUPAC name is 7-chloro-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol.

Molecular Properties

Compound Name7-chloro-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
PubChem CID121421850
Molecular FormulaC29H30ClNO4
Molecular Weight492.02 g/mol
Exact Mass491.19
IUPAC Name7-chloro-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
SMILESCCC1CN(CCOc2ccc(C3Oc4cc(Cl)c(O)cc4C(C)=C3c3cccc(O)c3)cc2)C1
InChIInChI=1S/C29H30ClNO4/c1-3-19-16-31(17-19)11-12-34-23-9-7-20(8-10-23)29-28(21-5-4-6-22(32)13-21)18(2)24-14-26(33)25(30)15-27(24)35-29/h4-10,13-15,19,29,32-33H,3,11-12,16-17H2,1-2H3
InChIKeyHMZGGTDKMPBYEV-UHFFFAOYSA-N
XLogP6.54
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.02
LogP ≤ 56.54
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 7-chloro-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol?
The IUPAC name of 7-chloro-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol (CID 121421850) is 7-chloro-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol.
What is the SMILES notation for 7-chloro-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol?
The canonical SMILES for 7-chloro-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol is CCC1CN(CCOc2ccc(C3Oc4cc(Cl)c(O)cc4C(C)=C3c3cccc(O)c3)cc2)C1.
What is the InChIKey of 7-chloro-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol?
The InChIKey is HMZGGTDKMPBYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClNO4/c1-3-19-16-31(17-19)11-12-34-23-9-7-20(8-10-23)29-28(21-5-4-6-22(32)13-21)18(2)24-14-26(33)25(30)15-27(24)35-29/h4-10,13-15,19,29,32-33H,3,11-12,16-17H2,1-2H3.
What are the key properties of 7-chloro-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol?
7-chloro-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol has a molecular weight of 492.02 g/mol, XLogP of 6.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol is sourced from PubChem (CID 121421850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).