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

C28H40O6 — CID 70017411

IUPAC1-(2,3-dipropoxyphenyl)-3-(3-methoxy-2,5-dipropoxyphenyl)propan-1-one
SMILESCCCOc1cc(CCC(=O)c2cccc(OCCC)c2OCCC)c(OCCC)c(OC)c1
InChIInChI=1S/C28H40O6/c1-6-15-31-22-19-21(27(33-17-8-3)26(20-22)30-5)13-14-24(29)23-11-10-12-25(32-16-7-2)28(23)34-18-9-4/h10-12,19-20H,6-9,13-18H2,1-5H3
InChIKeyDYRZXYVDEFUARE-UHFFFAOYSA-N
MW472.62 g/mol
LogP6.67
Rot. Bonds17

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

1-(2,3-dipropoxyphenyl)-3-(3-methoxy-2,5-dipropoxyphenyl)propan-1-one (PubChem CID 70017411) has the molecular formula C28H40O6 and a molecular weight of 472.62 g/mol. Its IUPAC name is 1-(2,3-dipropoxyphenyl)-3-(3-methoxy-2,5-dipropoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(2,3-dipropoxyphenyl)-3-(3-methoxy-2,5-dipropoxyphenyl)propan-1-one
PubChem CID70017411
Molecular FormulaC28H40O6
Molecular Weight472.62 g/mol
Exact Mass472.28
IUPAC Name1-(2,3-dipropoxyphenyl)-3-(3-methoxy-2,5-dipropoxyphenyl)propan-1-one
SMILESCCCOc1cc(CCC(=O)c2cccc(OCCC)c2OCCC)c(OCCC)c(OC)c1
InChIInChI=1S/C28H40O6/c1-6-15-31-22-19-21(27(33-17-8-3)26(20-22)30-5)13-14-24(29)23-11-10-12-25(32-16-7-2)28(23)34-18-9-4/h10-12,19-20H,6-9,13-18H2,1-5H3
InChIKeyDYRZXYVDEFUARE-UHFFFAOYSA-N
XLogP6.67
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.62
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-methoxy-2,5-dipropoxyphenyl)-1-(2,3,5-tripropoxyphenyl)propan-1-one
CID 70017043
3-(3-methoxy-2-propoxyphenyl)-1-phenylpropan-1-one
CID 82185105
3-(2,5-dipentoxyphenyl)-1-(2,3,5-tripentoxyphenyl)propan-1-one
CID 70019226
3-[3-methoxy-2-[2-(3-methoxyphenoxy)ethoxy]phenyl]propanoic acid
CID 20992180
1-(2,3-dibutoxyphenyl)-2-phenylethanone
CID 70572932
propan-2-yl 3-methoxy-2-propoxybenzoate
CID 82186231
3-(3-methylphenyl)-1-(2-propoxyphenyl)propan-1-one
CID 105128641
1-(3-hydroxy-2-pentoxyphenyl)butan-1-one
CID 174801179
methyl 3-(2,4-dipropoxyphenyl)propanoate
CID 82551369
3-[5-bromo-3-methoxy-2-(2-phenoxyethoxy)phenyl]propanoic acid
CID 20990381
ethane;1-ethyl-2-methoxy-3-propoxybenzene
CID 143988437
2,4-dimethoxy-N-(3-propoxyphenyl)benzamide
CID 34372962

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dipropoxyphenyl)-3-(3-methoxy-2,5-dipropoxyphenyl)propan-1-one?
The IUPAC name of 1-(2,3-dipropoxyphenyl)-3-(3-methoxy-2,5-dipropoxyphenyl)propan-1-one (CID 70017411) is 1-(2,3-dipropoxyphenyl)-3-(3-methoxy-2,5-dipropoxyphenyl)propan-1-one.
What is the SMILES notation for 1-(2,3-dipropoxyphenyl)-3-(3-methoxy-2,5-dipropoxyphenyl)propan-1-one?
The canonical SMILES for 1-(2,3-dipropoxyphenyl)-3-(3-methoxy-2,5-dipropoxyphenyl)propan-1-one is CCCOc1cc(CCC(=O)c2cccc(OCCC)c2OCCC)c(OCCC)c(OC)c1.
What is the InChIKey of 1-(2,3-dipropoxyphenyl)-3-(3-methoxy-2,5-dipropoxyphenyl)propan-1-one?
The InChIKey is DYRZXYVDEFUARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O6/c1-6-15-31-22-19-21(27(33-17-8-3)26(20-22)30-5)13-14-24(29)23-11-10-12-25(32-16-7-2)28(23)34-18-9-4/h10-12,19-20H,6-9,13-18H2,1-5H3.
What are the key properties of 1-(2,3-dipropoxyphenyl)-3-(3-methoxy-2,5-dipropoxyphenyl)propan-1-one?
1-(2,3-dipropoxyphenyl)-3-(3-methoxy-2,5-dipropoxyphenyl)propan-1-one has a molecular weight of 472.62 g/mol, XLogP of 6.67, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dipropoxyphenyl)-3-(3-methoxy-2,5-dipropoxyphenyl)propan-1-one is sourced from PubChem (CID 70017411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).