3-(3-methoxy-2,5-dipropoxyphenyl)-1-(2,3,5-tripropoxyphenyl)propan-1-one

C31H46O7 — CID 70017043

IUPAC3-(3-methoxy-2,5-dipropoxyphenyl)-1-(2,3,5-tripropoxyphenyl)propan-1-one
SMILESCCCOc1cc(CCC(=O)c2cc(OCCC)cc(OCCC)c2OCCC)c(OCCC)c(OC)c1
InChIInChI=1S/C31H46O7/c1-7-14-34-24-19-23(30(37-17-10-4)28(21-24)33-6)12-13-27(32)26-20-25(35-15-8-2)22-29(36-16-9-3)31(26)38-18-11-5/h19-22H,7-18H2,1-6H3
InChIKeyOUIDNCICFKUOSW-UHFFFAOYSA-N
MW530.70 g/mol
LogP7.45
Rot. Bonds20

About 3-(3-methoxy-2,5-dipropoxyphenyl)-1-(2,3,5-tripropoxyphenyl)propan-1-one

3-(3-methoxy-2,5-dipropoxyphenyl)-1-(2,3,5-tripropoxyphenyl)propan-1-one (PubChem CID 70017043) has the molecular formula C31H46O7 and a molecular weight of 530.70 g/mol. Its IUPAC name is 3-(3-methoxy-2,5-dipropoxyphenyl)-1-(2,3,5-tripropoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-(3-methoxy-2,5-dipropoxyphenyl)-1-(2,3,5-tripropoxyphenyl)propan-1-one
PubChem CID70017043
Molecular FormulaC31H46O7
Molecular Weight530.70 g/mol
Exact Mass530.32
IUPAC Name3-(3-methoxy-2,5-dipropoxyphenyl)-1-(2,3,5-tripropoxyphenyl)propan-1-one
SMILESCCCOc1cc(CCC(=O)c2cc(OCCC)cc(OCCC)c2OCCC)c(OCCC)c(OC)c1
InChIInChI=1S/C31H46O7/c1-7-14-34-24-19-23(30(37-17-10-4)28(21-24)33-6)12-13-27(32)26-20-25(35-15-8-2)22-29(36-16-9-3)31(26)38-18-11-5/h19-22H,7-18H2,1-6H3
InChIKeyOUIDNCICFKUOSW-UHFFFAOYSA-N
XLogP7.45
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.70
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,3-dipropoxyphenyl)-3-(3-methoxy-2,5-dipropoxyphenyl)propan-1-one
CID 70017411
3-(2,5-dipentoxyphenyl)-1-(2,3,5-tripentoxyphenyl)propan-1-one
CID 70019226
3-(3-methoxy-2-propoxyphenyl)-1-phenylpropan-1-one
CID 82185105
methyl 3-(2,4-dipropoxyphenyl)propanoate
CID 82551369
2-methoxy-5-propoxybenzoic acid
CID 82265622
4-(3,4,5-trimethoxyphenoxy)butanoic acid
CID 11219431
3-[5-bromo-3-methoxy-2-(2-phenoxyethoxy)phenyl]propanoic acid
CID 20990381
1-(2-amino-5-propoxyphenyl)butan-1-one
CID 112541199
methyl 3,4,5-tripropoxybenzoate
CID 19820325
2,6-dimethoxy-4-propoxybenzaldehyde
CID 138453658
1-(2,5-dipentoxyphenyl)-3-(5-ethyl-2-pentoxyphenyl)propan-1-one
CID 70017990
3-[3-methoxy-2-[2-(3-methoxyphenoxy)ethoxy]phenyl]propanoic acid
CID 20992180

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-2,5-dipropoxyphenyl)-1-(2,3,5-tripropoxyphenyl)propan-1-one?
The IUPAC name of 3-(3-methoxy-2,5-dipropoxyphenyl)-1-(2,3,5-tripropoxyphenyl)propan-1-one (CID 70017043) is 3-(3-methoxy-2,5-dipropoxyphenyl)-1-(2,3,5-tripropoxyphenyl)propan-1-one.
What is the SMILES notation for 3-(3-methoxy-2,5-dipropoxyphenyl)-1-(2,3,5-tripropoxyphenyl)propan-1-one?
The canonical SMILES for 3-(3-methoxy-2,5-dipropoxyphenyl)-1-(2,3,5-tripropoxyphenyl)propan-1-one is CCCOc1cc(CCC(=O)c2cc(OCCC)cc(OCCC)c2OCCC)c(OCCC)c(OC)c1.
What is the InChIKey of 3-(3-methoxy-2,5-dipropoxyphenyl)-1-(2,3,5-tripropoxyphenyl)propan-1-one?
The InChIKey is OUIDNCICFKUOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O7/c1-7-14-34-24-19-23(30(37-17-10-4)28(21-24)33-6)12-13-27(32)26-20-25(35-15-8-2)22-29(36-16-9-3)31(26)38-18-11-5/h19-22H,7-18H2,1-6H3.
What are the key properties of 3-(3-methoxy-2,5-dipropoxyphenyl)-1-(2,3,5-tripropoxyphenyl)propan-1-one?
3-(3-methoxy-2,5-dipropoxyphenyl)-1-(2,3,5-tripropoxyphenyl)propan-1-one has a molecular weight of 530.70 g/mol, XLogP of 7.45, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-2,5-dipropoxyphenyl)-1-(2,3,5-tripropoxyphenyl)propan-1-one is sourced from PubChem (CID 70017043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).