1,3-bis(4-methoxy-3-methylphenyl)-2-phenoxy-4-propylbenzene

C31H32O3 — CID 57098205

IUPAC1,3-bis(4-methoxy-3-methylphenyl)-2-phenoxy-4-propylbenzene
SMILESCCCc1ccc(-c2ccc(OC)c(C)c2)c(Oc2ccccc2)c1-c1ccc(OC)c(C)c1
InChIInChI=1S/C31H32O3/c1-6-10-23-13-16-27(24-14-17-28(32-4)21(2)19-24)31(34-26-11-8-7-9-12-26)30(23)25-15-18-29(33-5)22(3)20-25/h7-9,11-20H,6,10H2,1-5H3
InChIKeyMZEJMHQIZDIIAL-UHFFFAOYSA-N
MW452.59 g/mol
LogP8.40
Rot. Bonds8

About 1,3-bis(4-methoxy-3-methylphenyl)-2-phenoxy-4-propylbenzene

1,3-bis(4-methoxy-3-methylphenyl)-2-phenoxy-4-propylbenzene (PubChem CID 57098205) has the molecular formula C31H32O3 and a molecular weight of 452.59 g/mol. Its IUPAC name is 1,3-bis(4-methoxy-3-methylphenyl)-2-phenoxy-4-propylbenzene.

Molecular Properties

Compound Name1,3-bis(4-methoxy-3-methylphenyl)-2-phenoxy-4-propylbenzene
PubChem CID57098205
Molecular FormulaC31H32O3
Molecular Weight452.59 g/mol
Exact Mass452.24
IUPAC Name1,3-bis(4-methoxy-3-methylphenyl)-2-phenoxy-4-propylbenzene
SMILESCCCc1ccc(-c2ccc(OC)c(C)c2)c(Oc2ccccc2)c1-c1ccc(OC)c(C)c1
InChIInChI=1S/C31H32O3/c1-6-10-23-13-16-27(24-14-17-28(32-4)21(2)19-24)31(34-26-11-8-7-9-12-26)30(23)25-15-18-29(33-5)22(3)20-25/h7-9,11-20H,6,10H2,1-5H3
InChIKeyMZEJMHQIZDIIAL-UHFFFAOYSA-N
XLogP8.40
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.59
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-methoxy-3-methylphenyl)-2-phenoxy-4-propylbenzene?
The IUPAC name of 1,3-bis(4-methoxy-3-methylphenyl)-2-phenoxy-4-propylbenzene (CID 57098205) is 1,3-bis(4-methoxy-3-methylphenyl)-2-phenoxy-4-propylbenzene.
What is the SMILES notation for 1,3-bis(4-methoxy-3-methylphenyl)-2-phenoxy-4-propylbenzene?
The canonical SMILES for 1,3-bis(4-methoxy-3-methylphenyl)-2-phenoxy-4-propylbenzene is CCCc1ccc(-c2ccc(OC)c(C)c2)c(Oc2ccccc2)c1-c1ccc(OC)c(C)c1.
What is the InChIKey of 1,3-bis(4-methoxy-3-methylphenyl)-2-phenoxy-4-propylbenzene?
The InChIKey is MZEJMHQIZDIIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32O3/c1-6-10-23-13-16-27(24-14-17-28(32-4)21(2)19-24)31(34-26-11-8-7-9-12-26)30(23)25-15-18-29(33-5)22(3)20-25/h7-9,11-20H,6,10H2,1-5H3.
What are the key properties of 1,3-bis(4-methoxy-3-methylphenyl)-2-phenoxy-4-propylbenzene?
1,3-bis(4-methoxy-3-methylphenyl)-2-phenoxy-4-propylbenzene has a molecular weight of 452.59 g/mol, XLogP of 8.40, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-methoxy-3-methylphenyl)-2-phenoxy-4-propylbenzene is sourced from PubChem (CID 57098205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).