ethyl 3-[6-[2-[(4-methoxyphenyl)methyl]phenoxy]-4-nitrosooxan-2-yl]propanoate

C24H29NO6 — CID 146214219

IUPACethyl 3-[6-[2-[(4-methoxyphenyl)methyl]phenoxy]-4-nitrosooxan-2-yl]propanoate
SMILESCCOC(=O)CCC1CC(N=O)CC(Oc2ccccc2Cc2ccc(OC)cc2)O1
InChIInChI=1S/C24H29NO6/c1-3-29-23(26)13-12-21-15-19(25-27)16-24(30-21)31-22-7-5-4-6-18(22)14-17-8-10-20(28-2)11-9-17/h4-11,19,21,24H,3,12-16H2,1-2H3
InChIKeyKGZBKIPOKMEQOD-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.65
Rot. Bonds10

About ethyl 3-[6-[2-[(4-methoxyphenyl)methyl]phenoxy]-4-nitrosooxan-2-yl]propanoate

ethyl 3-[6-[2-[(4-methoxyphenyl)methyl]phenoxy]-4-nitrosooxan-2-yl]propanoate (PubChem CID 146214219) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is ethyl 3-[6-[2-[(4-methoxyphenyl)methyl]phenoxy]-4-nitrosooxan-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[6-[2-[(4-methoxyphenyl)methyl]phenoxy]-4-nitrosooxan-2-yl]propanoate
PubChem CID146214219
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Nameethyl 3-[6-[2-[(4-methoxyphenyl)methyl]phenoxy]-4-nitrosooxan-2-yl]propanoate
SMILESCCOC(=O)CCC1CC(N=O)CC(Oc2ccccc2Cc2ccc(OC)cc2)O1
InChIInChI=1S/C24H29NO6/c1-3-29-23(26)13-12-21-15-19(25-27)16-24(30-21)31-22-7-5-4-6-18(22)14-17-8-10-20(28-2)11-9-17/h4-11,19,21,24H,3,12-16H2,1-2H3
InChIKeyKGZBKIPOKMEQOD-UHFFFAOYSA-N
XLogP4.65
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-[2-[(4-methoxyphenyl)methyl]phenoxy]-4-nitrosooxan-2-yl]propanoate?
The IUPAC name of ethyl 3-[6-[2-[(4-methoxyphenyl)methyl]phenoxy]-4-nitrosooxan-2-yl]propanoate (CID 146214219) is ethyl 3-[6-[2-[(4-methoxyphenyl)methyl]phenoxy]-4-nitrosooxan-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[6-[2-[(4-methoxyphenyl)methyl]phenoxy]-4-nitrosooxan-2-yl]propanoate?
The canonical SMILES for ethyl 3-[6-[2-[(4-methoxyphenyl)methyl]phenoxy]-4-nitrosooxan-2-yl]propanoate is CCOC(=O)CCC1CC(N=O)CC(Oc2ccccc2Cc2ccc(OC)cc2)O1.
What is the InChIKey of ethyl 3-[6-[2-[(4-methoxyphenyl)methyl]phenoxy]-4-nitrosooxan-2-yl]propanoate?
The InChIKey is KGZBKIPOKMEQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO6/c1-3-29-23(26)13-12-21-15-19(25-27)16-24(30-21)31-22-7-5-4-6-18(22)14-17-8-10-20(28-2)11-9-17/h4-11,19,21,24H,3,12-16H2,1-2H3.
What are the key properties of ethyl 3-[6-[2-[(4-methoxyphenyl)methyl]phenoxy]-4-nitrosooxan-2-yl]propanoate?
ethyl 3-[6-[2-[(4-methoxyphenyl)methyl]phenoxy]-4-nitrosooxan-2-yl]propanoate has a molecular weight of 427.50 g/mol, XLogP of 4.65, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-[2-[(4-methoxyphenyl)methyl]phenoxy]-4-nitrosooxan-2-yl]propanoate is sourced from PubChem (CID 146214219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).