[1-phenoxy-3-(3-phenoxy-3-phenylpropoxy)propyl]benzene

C30H30O3 — CID 70632407

IUPAC[1-phenoxy-3-(3-phenoxy-3-phenylpropoxy)propyl]benzene
SMILESc1ccc(OC(CCOCCC(Oc2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H30O3/c1-5-13-25(14-6-1)29(32-27-17-9-3-10-18-27)21-23-31-24-22-30(26-15-7-2-8-16-26)33-28-19-11-4-12-20-28/h1-20,29-30H,21-24H2
InChIKeyCNXVIKCLYKFQCU-UHFFFAOYSA-N
MW438.57 g/mol
LogP7.42
Rot. Bonds12

About [1-phenoxy-3-(3-phenoxy-3-phenylpropoxy)propyl]benzene

[1-phenoxy-3-(3-phenoxy-3-phenylpropoxy)propyl]benzene (PubChem CID 70632407) has the molecular formula C30H30O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is [1-phenoxy-3-(3-phenoxy-3-phenylpropoxy)propyl]benzene.

Molecular Properties

Compound Name[1-phenoxy-3-(3-phenoxy-3-phenylpropoxy)propyl]benzene
PubChem CID70632407
Molecular FormulaC30H30O3
Molecular Weight438.57 g/mol
Exact Mass438.22
IUPAC Name[1-phenoxy-3-(3-phenoxy-3-phenylpropoxy)propyl]benzene
SMILESc1ccc(OC(CCOCCC(Oc2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H30O3/c1-5-13-25(14-6-1)29(32-27-17-9-3-10-18-27)21-23-31-24-22-30(26-15-7-2-8-16-26)33-28-19-11-4-12-20-28/h1-20,29-30H,21-24H2
InChIKeyCNXVIKCLYKFQCU-UHFFFAOYSA-N
XLogP7.42
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3-bromo-1-phenoxypropyl)benzene
CID 140974911
(3S)-3-phenoxy-3-phenylpropan-1-amine
CID 11736303
2-phenoxy-2-phenylethanamine;sulfane
CID 174620608
2-phenoxy-2-phenylethanamine chloride
CID 21228850
1-methyl-4-(1-phenylbutoxy)benzene
CID 59718095
1-chloro-4-[(1R)-3-chloro-1-phenoxypropyl]benzene
CID 39380952
1,4-bis(1,2-diphenylethoxy)benzene
CID 67207918
3-phenyl-3-(4-propan-2-yloxyphenoxy)propan-1-amine
CID 10177883
1-[(1S)-3-chloro-1-phenoxypropyl]-4-fluorobenzene
CID 39364379
ethyl 4-phenoxy-4-phenylbutanoate
CID 151980337
3-(4-ethylphenoxy)-3-phenylpropan-1-amine
CID 112501685
(3S)-3-(4-iodophenoxy)-N-methyl-3-phenylpropan-1-amine
CID 10338938

Frequently Asked Questions

What is the IUPAC name of [1-phenoxy-3-(3-phenoxy-3-phenylpropoxy)propyl]benzene?
The IUPAC name of [1-phenoxy-3-(3-phenoxy-3-phenylpropoxy)propyl]benzene (CID 70632407) is [1-phenoxy-3-(3-phenoxy-3-phenylpropoxy)propyl]benzene.
What is the SMILES notation for [1-phenoxy-3-(3-phenoxy-3-phenylpropoxy)propyl]benzene?
The canonical SMILES for [1-phenoxy-3-(3-phenoxy-3-phenylpropoxy)propyl]benzene is c1ccc(OC(CCOCCC(Oc2ccccc2)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [1-phenoxy-3-(3-phenoxy-3-phenylpropoxy)propyl]benzene?
The InChIKey is CNXVIKCLYKFQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O3/c1-5-13-25(14-6-1)29(32-27-17-9-3-10-18-27)21-23-31-24-22-30(26-15-7-2-8-16-26)33-28-19-11-4-12-20-28/h1-20,29-30H,21-24H2.
What are the key properties of [1-phenoxy-3-(3-phenoxy-3-phenylpropoxy)propyl]benzene?
[1-phenoxy-3-(3-phenoxy-3-phenylpropoxy)propyl]benzene has a molecular weight of 438.57 g/mol, XLogP of 7.42, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-phenoxy-3-(3-phenoxy-3-phenylpropoxy)propyl]benzene is sourced from PubChem (CID 70632407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).