(4-chloro-3-methylphenyl)-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone

C25H30ClNO3 — CID 123839158

IUPAC(4-chloro-3-methylphenyl)-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
SMILESCCOC1CC(c2ccccc2)OC2(CCN(C(=O)c3ccc(Cl)c(C)c3)CC2)C1
InChIInChI=1S/C25H30ClNO3/c1-3-29-21-16-23(19-7-5-4-6-8-19)30-25(17-21)11-13-27(14-12-25)24(28)20-9-10-22(26)18(2)15-20/h4-10,15,21,23H,3,11-14,16-17H2,1-2H3
InChIKeyOSGBSFSWDBMQBN-UHFFFAOYSA-N
MW427.97 g/mol
LogP5.58
Rot. Bonds4

About (4-chloro-3-methylphenyl)-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone

(4-chloro-3-methylphenyl)-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone (PubChem CID 123839158) has the molecular formula C25H30ClNO3 and a molecular weight of 427.97 g/mol. Its IUPAC name is (4-chloro-3-methylphenyl)-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone.

Molecular Properties

Compound Name(4-chloro-3-methylphenyl)-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
PubChem CID123839158
Molecular FormulaC25H30ClNO3
Molecular Weight427.97 g/mol
Exact Mass427.19
IUPAC Name(4-chloro-3-methylphenyl)-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
SMILESCCOC1CC(c2ccccc2)OC2(CCN(C(=O)c3ccc(Cl)c(C)c3)CC2)C1
InChIInChI=1S/C25H30ClNO3/c1-3-29-21-16-23(19-7-5-4-6-8-19)30-25(17-21)11-13-27(14-12-25)24(28)20-9-10-22(26)18(2)15-20/h4-10,15,21,23H,3,11-14,16-17H2,1-2H3
InChIKeyOSGBSFSWDBMQBN-UHFFFAOYSA-N
XLogP5.58
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.97
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylphenyl)-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone?
The IUPAC name of (4-chloro-3-methylphenyl)-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone (CID 123839158) is (4-chloro-3-methylphenyl)-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone.
What is the SMILES notation for (4-chloro-3-methylphenyl)-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone?
The canonical SMILES for (4-chloro-3-methylphenyl)-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone is CCOC1CC(c2ccccc2)OC2(CCN(C(=O)c3ccc(Cl)c(C)c3)CC2)C1.
What is the InChIKey of (4-chloro-3-methylphenyl)-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone?
The InChIKey is OSGBSFSWDBMQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClNO3/c1-3-29-21-16-23(19-7-5-4-6-8-19)30-25(17-21)11-13-27(14-12-25)24(28)20-9-10-22(26)18(2)15-20/h4-10,15,21,23H,3,11-14,16-17H2,1-2H3.
What are the key properties of (4-chloro-3-methylphenyl)-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone?
(4-chloro-3-methylphenyl)-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone has a molecular weight of 427.97 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylphenyl)-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone is sourced from PubChem (CID 123839158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).