3-(2-chloro-4-fluorophenyl)-7-(oxan-2-yloxy)-2-[4-(1-propylazetidin-3-yl)oxyphenyl]-2,3-dihydrochromen-4-one

C32H33ClFNO5 — CID 122638942

IUPAC3-(2-chloro-4-fluorophenyl)-7-(oxan-2-yloxy)-2-[4-(1-propylazetidin-3-yl)oxyphenyl]-2,3-dihydrochromen-4-one
SMILESCCCN1CC(Oc2ccc(C3Oc4cc(OC5CCCCO5)ccc4C(=O)C3c3ccc(F)cc3Cl)cc2)C1
InChIInChI=1S/C32H33ClFNO5/c1-2-14-35-18-24(19-35)38-22-9-6-20(7-10-22)32-30(25-12-8-21(34)16-27(25)33)31(36)26-13-11-23(17-28(26)40-32)39-29-5-3-4-15-37-29/h6-13,16-17,24,29-30,32H,2-5,14-15,18-19H2,1H3
InChIKeyWDJZJFBSBGCXHN-UHFFFAOYSA-N
MW566.07 g/mol
LogP6.96
Rot. Bonds8

About 3-(2-chloro-4-fluorophenyl)-7-(oxan-2-yloxy)-2-[4-(1-propylazetidin-3-yl)oxyphenyl]-2,3-dihydrochromen-4-one

3-(2-chloro-4-fluorophenyl)-7-(oxan-2-yloxy)-2-[4-(1-propylazetidin-3-yl)oxyphenyl]-2,3-dihydrochromen-4-one (PubChem CID 122638942) has the molecular formula C32H33ClFNO5 and a molecular weight of 566.07 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenyl)-7-(oxan-2-yloxy)-2-[4-(1-propylazetidin-3-yl)oxyphenyl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name3-(2-chloro-4-fluorophenyl)-7-(oxan-2-yloxy)-2-[4-(1-propylazetidin-3-yl)oxyphenyl]-2,3-dihydrochromen-4-one
PubChem CID122638942
Molecular FormulaC32H33ClFNO5
Molecular Weight566.07 g/mol
Exact Mass565.20
IUPAC Name3-(2-chloro-4-fluorophenyl)-7-(oxan-2-yloxy)-2-[4-(1-propylazetidin-3-yl)oxyphenyl]-2,3-dihydrochromen-4-one
SMILESCCCN1CC(Oc2ccc(C3Oc4cc(OC5CCCCO5)ccc4C(=O)C3c3ccc(F)cc3Cl)cc2)C1
InChIInChI=1S/C32H33ClFNO5/c1-2-14-35-18-24(19-35)38-22-9-6-20(7-10-22)32-30(25-12-8-21(34)16-27(25)33)31(36)26-13-11-23(17-28(26)40-32)39-29-5-3-4-15-37-29/h6-13,16-17,24,29-30,32H,2-5,14-15,18-19H2,1H3
InChIKeyWDJZJFBSBGCXHN-UHFFFAOYSA-N
XLogP6.96
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.07
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-fluorophenyl)-7-(oxan-2-yloxy)-2-[4-(1-propylazetidin-3-yl)oxyphenyl]-2,3-dihydrochromen-4-one?
The IUPAC name of 3-(2-chloro-4-fluorophenyl)-7-(oxan-2-yloxy)-2-[4-(1-propylazetidin-3-yl)oxyphenyl]-2,3-dihydrochromen-4-one (CID 122638942) is 3-(2-chloro-4-fluorophenyl)-7-(oxan-2-yloxy)-2-[4-(1-propylazetidin-3-yl)oxyphenyl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for 3-(2-chloro-4-fluorophenyl)-7-(oxan-2-yloxy)-2-[4-(1-propylazetidin-3-yl)oxyphenyl]-2,3-dihydrochromen-4-one?
The canonical SMILES for 3-(2-chloro-4-fluorophenyl)-7-(oxan-2-yloxy)-2-[4-(1-propylazetidin-3-yl)oxyphenyl]-2,3-dihydrochromen-4-one is CCCN1CC(Oc2ccc(C3Oc4cc(OC5CCCCO5)ccc4C(=O)C3c3ccc(F)cc3Cl)cc2)C1.
What is the InChIKey of 3-(2-chloro-4-fluorophenyl)-7-(oxan-2-yloxy)-2-[4-(1-propylazetidin-3-yl)oxyphenyl]-2,3-dihydrochromen-4-one?
The InChIKey is WDJZJFBSBGCXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClFNO5/c1-2-14-35-18-24(19-35)38-22-9-6-20(7-10-22)32-30(25-12-8-21(34)16-27(25)33)31(36)26-13-11-23(17-28(26)40-32)39-29-5-3-4-15-37-29/h6-13,16-17,24,29-30,32H,2-5,14-15,18-19H2,1H3.
What are the key properties of 3-(2-chloro-4-fluorophenyl)-7-(oxan-2-yloxy)-2-[4-(1-propylazetidin-3-yl)oxyphenyl]-2,3-dihydrochromen-4-one?
3-(2-chloro-4-fluorophenyl)-7-(oxan-2-yloxy)-2-[4-(1-propylazetidin-3-yl)oxyphenyl]-2,3-dihydrochromen-4-one has a molecular weight of 566.07 g/mol, XLogP of 6.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-fluorophenyl)-7-(oxan-2-yloxy)-2-[4-(1-propylazetidin-3-yl)oxyphenyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 122638942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).