1-(3-prop-1-enoxybutoxy)-4-[2-[4-(3-prop-1-enoxybutoxy)phenyl]propan-2-yl]benzene

C29H40O4 — CID 151148717

IUPAC1-(3-prop-1-enoxybutoxy)-4-[2-[4-(3-prop-1-enoxybutoxy)phenyl]propan-2-yl]benzene
SMILESCC=COC(C)CCOc1ccc(C(C)(C)c2ccc(OCCC(C)OC=CC)cc2)cc1
InChIInChI=1S/C29H40O4/c1-7-19-30-23(3)17-21-32-27-13-9-25(10-14-27)29(5,6)26-11-15-28(16-12-26)33-22-18-24(4)31-20-8-2/h7-16,19-20,23-24H,17-18,21-22H2,1-6H3
InChIKeyMXTKFMZQLKQNQX-UHFFFAOYSA-N
MW452.64 g/mol
LogP7.43
Rot. Bonds14

About 1-(3-prop-1-enoxybutoxy)-4-[2-[4-(3-prop-1-enoxybutoxy)phenyl]propan-2-yl]benzene

1-(3-prop-1-enoxybutoxy)-4-[2-[4-(3-prop-1-enoxybutoxy)phenyl]propan-2-yl]benzene (PubChem CID 151148717) has the molecular formula C29H40O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is 1-(3-prop-1-enoxybutoxy)-4-[2-[4-(3-prop-1-enoxybutoxy)phenyl]propan-2-yl]benzene.

Molecular Properties

Compound Name1-(3-prop-1-enoxybutoxy)-4-[2-[4-(3-prop-1-enoxybutoxy)phenyl]propan-2-yl]benzene
PubChem CID151148717
Molecular FormulaC29H40O4
Molecular Weight452.64 g/mol
Exact Mass452.29
IUPAC Name1-(3-prop-1-enoxybutoxy)-4-[2-[4-(3-prop-1-enoxybutoxy)phenyl]propan-2-yl]benzene
SMILESCC=COC(C)CCOc1ccc(C(C)(C)c2ccc(OCCC(C)OC=CC)cc2)cc1
InChIInChI=1S/C29H40O4/c1-7-19-30-23(3)17-21-32-27-13-9-25(10-14-27)29(5,6)26-11-15-28(16-12-26)33-22-18-24(4)31-20-8-2/h7-16,19-20,23-24H,17-18,21-22H2,1-6H3
InChIKeyMXTKFMZQLKQNQX-UHFFFAOYSA-N
XLogP7.43
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-prop-1-enoxybutoxy)-4-[2-[4-(3-prop-1-enoxybutoxy)phenyl]propan-2-yl]benzene?
The IUPAC name of 1-(3-prop-1-enoxybutoxy)-4-[2-[4-(3-prop-1-enoxybutoxy)phenyl]propan-2-yl]benzene (CID 151148717) is 1-(3-prop-1-enoxybutoxy)-4-[2-[4-(3-prop-1-enoxybutoxy)phenyl]propan-2-yl]benzene.
What is the SMILES notation for 1-(3-prop-1-enoxybutoxy)-4-[2-[4-(3-prop-1-enoxybutoxy)phenyl]propan-2-yl]benzene?
The canonical SMILES for 1-(3-prop-1-enoxybutoxy)-4-[2-[4-(3-prop-1-enoxybutoxy)phenyl]propan-2-yl]benzene is CC=COC(C)CCOc1ccc(C(C)(C)c2ccc(OCCC(C)OC=CC)cc2)cc1.
What is the InChIKey of 1-(3-prop-1-enoxybutoxy)-4-[2-[4-(3-prop-1-enoxybutoxy)phenyl]propan-2-yl]benzene?
The InChIKey is MXTKFMZQLKQNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O4/c1-7-19-30-23(3)17-21-32-27-13-9-25(10-14-27)29(5,6)26-11-15-28(16-12-26)33-22-18-24(4)31-20-8-2/h7-16,19-20,23-24H,17-18,21-22H2,1-6H3.
What are the key properties of 1-(3-prop-1-enoxybutoxy)-4-[2-[4-(3-prop-1-enoxybutoxy)phenyl]propan-2-yl]benzene?
1-(3-prop-1-enoxybutoxy)-4-[2-[4-(3-prop-1-enoxybutoxy)phenyl]propan-2-yl]benzene has a molecular weight of 452.64 g/mol, XLogP of 7.43, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-prop-1-enoxybutoxy)-4-[2-[4-(3-prop-1-enoxybutoxy)phenyl]propan-2-yl]benzene is sourced from PubChem (CID 151148717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).