[4-[4-[[4-(4-propanoyloxyphenyl)phenyl]methyl]phenyl]phenyl] propanoate

C31H28O4 — CID 155670242

IUPAC[4-[4-[[4-(4-propanoyloxyphenyl)phenyl]methyl]phenyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(-c2ccc(Cc3ccc(-c4ccc(OC(=O)CC)cc4)cc3)cc2)cc1
InChIInChI=1S/C31H28O4/c1-3-30(32)34-28-17-13-26(14-18-28)24-9-5-22(6-10-24)21-23-7-11-25(12-8-23)27-15-19-29(20-16-27)35-31(33)4-2/h5-20H,3-4,21H2,1-2H3
InChIKeyRWXPZFAYSHFGFM-UHFFFAOYSA-N
MW464.56 g/mol
LogP7.24
Rot. Bonds8

About [4-[4-[[4-(4-propanoyloxyphenyl)phenyl]methyl]phenyl]phenyl] propanoate

[4-[4-[[4-(4-propanoyloxyphenyl)phenyl]methyl]phenyl]phenyl] propanoate (PubChem CID 155670242) has the molecular formula C31H28O4 and a molecular weight of 464.56 g/mol. Its IUPAC name is [4-[4-[[4-(4-propanoyloxyphenyl)phenyl]methyl]phenyl]phenyl] propanoate.

Molecular Properties

Compound Name[4-[4-[[4-(4-propanoyloxyphenyl)phenyl]methyl]phenyl]phenyl] propanoate
PubChem CID155670242
Molecular FormulaC31H28O4
Molecular Weight464.56 g/mol
Exact Mass464.20
IUPAC Name[4-[4-[[4-(4-propanoyloxyphenyl)phenyl]methyl]phenyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(-c2ccc(Cc3ccc(-c4ccc(OC(=O)CC)cc4)cc3)cc2)cc1
InChIInChI=1S/C31H28O4/c1-3-30(32)34-28-17-13-26(14-18-28)24-9-5-22(6-10-24)21-23-7-11-25(12-8-23)27-15-19-29(20-16-27)35-31(33)4-2/h5-20H,3-4,21H2,1-2H3
InChIKeyRWXPZFAYSHFGFM-UHFFFAOYSA-N
XLogP7.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[(2R)-2-aminopropyl]phenyl]phenyl] propanoate
CID 91530877
[4-(aminomethyl)phenyl] propanoate
CID 23063742
[4-(methylamino)phenyl] propanoate
CID 129013765
phenyl propanoate
CID 161258381
[4-(2-aminopropyl)phenyl] propanoate
CID 67868475
(4-propanoylphenyl) propanoate
CID 19170728
[4-(benzylsulfanylmethyl)phenyl] propanoate
CID 150328097
CID 161494205
CID 161494205
(4-hydrazinylphenyl) propanoate
CID 57133052
[4-[(3R,4R)-4-(4-propanoyloxyphenyl)hexan-3-yl]phenyl] propanoate
CID 7005058
(4-cyanophenyl) propanoate
CID 643285
[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl] propanoate
CID 158928935

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[4-(4-propanoyloxyphenyl)phenyl]methyl]phenyl]phenyl] propanoate?
The IUPAC name of [4-[4-[[4-(4-propanoyloxyphenyl)phenyl]methyl]phenyl]phenyl] propanoate (CID 155670242) is [4-[4-[[4-(4-propanoyloxyphenyl)phenyl]methyl]phenyl]phenyl] propanoate.
What is the SMILES notation for [4-[4-[[4-(4-propanoyloxyphenyl)phenyl]methyl]phenyl]phenyl] propanoate?
The canonical SMILES for [4-[4-[[4-(4-propanoyloxyphenyl)phenyl]methyl]phenyl]phenyl] propanoate is CCC(=O)Oc1ccc(-c2ccc(Cc3ccc(-c4ccc(OC(=O)CC)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[[4-(4-propanoyloxyphenyl)phenyl]methyl]phenyl]phenyl] propanoate?
The InChIKey is RWXPZFAYSHFGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28O4/c1-3-30(32)34-28-17-13-26(14-18-28)24-9-5-22(6-10-24)21-23-7-11-25(12-8-23)27-15-19-29(20-16-27)35-31(33)4-2/h5-20H,3-4,21H2,1-2H3.
What are the key properties of [4-[4-[[4-(4-propanoyloxyphenyl)phenyl]methyl]phenyl]phenyl] propanoate?
[4-[4-[[4-(4-propanoyloxyphenyl)phenyl]methyl]phenyl]phenyl] propanoate has a molecular weight of 464.56 g/mol, XLogP of 7.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[4-(4-propanoyloxyphenyl)phenyl]methyl]phenyl]phenyl] propanoate is sourced from PubChem (CID 155670242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).