1,3-diethoxypropane;1-phenoxybutoxybenzene

C23H34O4 — CID 175552729

IUPAC1,3-diethoxypropane;1-phenoxybutoxybenzene
SMILESCCCC(Oc1ccccc1)Oc1ccccc1.CCOCCCOCC
InChIInChI=1S/C16H18O2.C7H16O2/c1-2-9-16(17-14-10-5-3-6-11-14)18-15-12-7-4-8-13-15;1-3-8-6-5-7-9-4-2/h3-8,10-13,16H,2,9H2,1H3;3-7H2,1-2H3
InChIKeyWRFJWICKJFNZDD-UHFFFAOYSA-N
MW374.52 g/mol
LogP5.72
Rot. Bonds12

About 1,3-diethoxypropane;1-phenoxybutoxybenzene

1,3-diethoxypropane;1-phenoxybutoxybenzene (PubChem CID 175552729) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is 1,3-diethoxypropane;1-phenoxybutoxybenzene.

Molecular Properties

Compound Name1,3-diethoxypropane;1-phenoxybutoxybenzene
PubChem CID175552729
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name1,3-diethoxypropane;1-phenoxybutoxybenzene
SMILESCCCC(Oc1ccccc1)Oc1ccccc1.CCOCCCOCC
InChIInChI=1S/C16H18O2.C7H16O2/c1-2-9-16(17-14-10-5-3-6-11-14)18-15-12-7-4-8-13-15;1-3-8-6-5-7-9-4-2/h3-8,10-13,16H,2,9H2,1H3;3-7H2,1-2H3
InChIKeyWRFJWICKJFNZDD-UHFFFAOYSA-N
XLogP5.72
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromoethyl)-4-(1-phenoxybutoxy)benzene
CID 67580767
1-phenoxybutyl propanoate
CID 139884705
1-methoxydecoxybenzene
CID 24977925
3-methylhexan-2-yloxybenzene
CID 150585965
undecan-6-yloxybenzene
CID 130316504
(1-chloro-5-ethoxypentyl)benzene
CID 64506670
CID 155756220
CID 155756220
(1R)-1-phenoxypentane-1-thiol
CID 134536551
(2-ethoxy-2-phenoxyethyl)benzene
CID 54511534
1-phenoxypentan-1-amine
CID 68557687
tetracosan-8-yloxybenzene
CID 154135377
bis(4,4-diphenoxybutyl) carbonate
CID 175004046

Frequently Asked Questions

What is the IUPAC name of 1,3-diethoxypropane;1-phenoxybutoxybenzene?
The IUPAC name of 1,3-diethoxypropane;1-phenoxybutoxybenzene (CID 175552729) is 1,3-diethoxypropane;1-phenoxybutoxybenzene.
What is the SMILES notation for 1,3-diethoxypropane;1-phenoxybutoxybenzene?
The canonical SMILES for 1,3-diethoxypropane;1-phenoxybutoxybenzene is CCCC(Oc1ccccc1)Oc1ccccc1.CCOCCCOCC.
What is the InChIKey of 1,3-diethoxypropane;1-phenoxybutoxybenzene?
The InChIKey is WRFJWICKJFNZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2.C7H16O2/c1-2-9-16(17-14-10-5-3-6-11-14)18-15-12-7-4-8-13-15;1-3-8-6-5-7-9-4-2/h3-8,10-13,16H,2,9H2,1H3;3-7H2,1-2H3.
What are the key properties of 1,3-diethoxypropane;1-phenoxybutoxybenzene?
1,3-diethoxypropane;1-phenoxybutoxybenzene has a molecular weight of 374.52 g/mol, XLogP of 5.72, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethoxypropane;1-phenoxybutoxybenzene is sourced from PubChem (CID 175552729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).