1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-ol;[1-[4-[2-[4-(3-chloro-2-propanoyloxypropoxy)phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] propanoate;propanoyl propanoate

C56H76Cl2O15 — CID 160712350

About 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-ol;[1-[4-[2-[4-(3-chloro-2-propanoyloxypropoxy)phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] propanoate;propanoyl propanoate

1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-ol;[1-[4-[2-[4-(3-chloro-2-propanoyloxypropoxy)phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] propanoate;propanoyl propanoate (PubChem CID 160712350) has the molecular formula C56H76Cl2O15 and a molecular weight of 1060.11 g/mol. Its IUPAC name is 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-ol;[1-[4-[2-[4-(3-chloro-2-propanoyloxypropoxy)phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] propanoate;propanoyl propanoate.

Molecular Properties

• Compound Name: 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-ol;[1-[4-[2-[4-(3-chloro-2-propanoyloxypropoxy)phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] propanoate;propanoyl propanoate
• PubChem CID: 160712350
• Molecular Formula: C56H76Cl2O15
• Molecular Weight: 1060.11 g/mol
• Exact Mass: 1058.46
• IUPAC Name: 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-ol;[1-[4-[2-[4-(3-chloro-2-propanoyloxypropoxy)phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] propanoate;propanoyl propanoate
• SMILES: CCC(=O)OC(=O)CC.CCC(=O)OC(CCl)COc1ccc(C(C)(C)c2ccc(OCC(COC)OC(=O)CC)cc2)cc1.COCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)CCl)cc2)cc1
• InChI: InChI=1S/C28H37ClO7.C22H29ClO5.C6H10O3/c1-6-26(30)35-24(16-29)18-33-22-12-8-20(9-13-22)28(3,4)21-10-14-23(15-11-21)34-19-25(17-32-5)36-27(31)7-2;1-22(2,16-4-8-20(9-5-16)27-14-18(24)12-23)17-6-10-21(11-7-17)28-15-19(25)13-26-3;1-3-5(7)9-6(8)4-2/h8-15,24-25H,6-7,16-19H2,1-5H3;4-11,18-19,24-25H,12-15H2,1-3H3;3-4H2,1-2H3
• InChIKey: RSAISMFEJYSINW-UHFFFAOYSA-N
• XLogP: 9.55
• TPSA: 191.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1060.11
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-ol;[1-[4-[2-[4-(3-chloro-2-propanoyloxypropoxy)phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] propanoate;propanoyl propanoate?

The IUPAC name of 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-ol;[1-[4-[2-[4-(3-chloro-2-propanoyloxypropoxy)phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] propanoate;propanoyl propanoate (CID 160712350) is 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-ol;[1-[4-[2-[4-(3-chloro-2-propanoyloxypropoxy)phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] propanoate;propanoyl propanoate.

What is the SMILES notation for 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-ol;[1-[4-[2-[4-(3-chloro-2-propanoyloxypropoxy)phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] propanoate;propanoyl propanoate?

The canonical SMILES for 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-ol;[1-[4-[2-[4-(3-chloro-2-propanoyloxypropoxy)phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] propanoate;propanoyl propanoate is CCC(=O)OC(=O)CC.CCC(=O)OC(CCl)COc1ccc(C(C)(C)c2ccc(OCC(COC)OC(=O)CC)cc2)cc1.COCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)CCl)cc2)cc1.

What is the InChIKey of 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-ol;[1-[4-[2-[4-(3-chloro-2-propanoyloxypropoxy)phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] propanoate;propanoyl propanoate?

The InChIKey is RSAISMFEJYSINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClO7.C22H29ClO5.C6H10O3/c1-6-26(30)35-24(16-29)18-33-22-12-8-20(9-13-22)28(3,4)21-10-14-23(15-11-21)34-19-25(17-32-5)36-27(31)7-2;1-22(2,16-4-8-20(9-5-16)27-14-18(24)12-23)17-6-10-21(11-7-17)28-15-19(25)13-26-3;1-3-5(7)9-6(8)4-2/h8-15,24-25H,6-7,16-19H2,1-5H3;4-11,18-19,24-25H,12-15H2,1-3H3;3-4H2,1-2H3.

What are the key properties of 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-ol;[1-[4-[2-[4-(3-chloro-2-propanoyloxypropoxy)phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] propanoate;propanoyl propanoate?

1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-ol;[1-[4-[2-[4-(3-chloro-2-propanoyloxypropoxy)phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] propanoate;propanoyl propanoate has a molecular weight of 1060.11 g/mol, XLogP of 9.55, 28 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-ol;[1-[4-[2-[4-(3-chloro-2-propanoyloxypropoxy)phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] propanoate;propanoyl propanoate is sourced from PubChem (CID 160712350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).