benzyl 4-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-3-yl]phenyl]-3-methylbutanoate

C29H31NO4 — CID 159281213

IUPACbenzyl 4-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-3-yl]phenyl]-3-methylbutanoate
SMILESCC(CC(=O)OCc1ccccc1)Cc1ccc(C2CN(c3ccc4c(c3)OCCO4)C2)cc1
InChIInChI=1S/C29H31NO4/c1-21(16-29(31)34-20-23-5-3-2-4-6-23)15-22-7-9-24(10-8-22)25-18-30(19-25)26-11-12-27-28(17-26)33-14-13-32-27/h2-12,17,21,25H,13-16,18-20H2,1H3
InChIKeyKYYBUUGJWIROHN-UHFFFAOYSA-N
MW457.57 g/mol
LogP5.37
Rot. Bonds8

About benzyl 4-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-3-yl]phenyl]-3-methylbutanoate

benzyl 4-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-3-yl]phenyl]-3-methylbutanoate (PubChem CID 159281213) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is benzyl 4-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-3-yl]phenyl]-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl 4-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-3-yl]phenyl]-3-methylbutanoate
PubChem CID159281213
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Namebenzyl 4-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-3-yl]phenyl]-3-methylbutanoate
SMILESCC(CC(=O)OCc1ccccc1)Cc1ccc(C2CN(c3ccc4c(c3)OCCO4)C2)cc1
InChIInChI=1S/C29H31NO4/c1-21(16-29(31)34-20-23-5-3-2-4-6-23)15-22-7-9-24(10-8-22)25-18-30(19-25)26-11-12-27-28(17-26)33-14-13-32-27/h2-12,17,21,25H,13-16,18-20H2,1H3
InChIKeyKYYBUUGJWIROHN-UHFFFAOYSA-N
XLogP5.37
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-3-yl]phenyl]-3-methylbutanoate?
The IUPAC name of benzyl 4-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-3-yl]phenyl]-3-methylbutanoate (CID 159281213) is benzyl 4-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-3-yl]phenyl]-3-methylbutanoate.
What is the SMILES notation for benzyl 4-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-3-yl]phenyl]-3-methylbutanoate?
The canonical SMILES for benzyl 4-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-3-yl]phenyl]-3-methylbutanoate is CC(CC(=O)OCc1ccccc1)Cc1ccc(C2CN(c3ccc4c(c3)OCCO4)C2)cc1.
What is the InChIKey of benzyl 4-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-3-yl]phenyl]-3-methylbutanoate?
The InChIKey is KYYBUUGJWIROHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO4/c1-21(16-29(31)34-20-23-5-3-2-4-6-23)15-22-7-9-24(10-8-22)25-18-30(19-25)26-11-12-27-28(17-26)33-14-13-32-27/h2-12,17,21,25H,13-16,18-20H2,1H3.
What are the key properties of benzyl 4-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-3-yl]phenyl]-3-methylbutanoate?
benzyl 4-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-3-yl]phenyl]-3-methylbutanoate has a molecular weight of 457.57 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-3-yl]phenyl]-3-methylbutanoate is sourced from PubChem (CID 159281213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).