propan-2-yl 3-[2-[4-[3-(1-hydroxy-2-phenylethyl)phenyl]butoxy]phenyl]propanoate

C30H36O4 — CID 175545297

IUPACpropan-2-yl 3-[2-[4-[3-(1-hydroxy-2-phenylethyl)phenyl]butoxy]phenyl]propanoate
SMILESCC(C)OC(=O)CCc1ccccc1OCCCCc1cccc(C(O)Cc2ccccc2)c1
InChIInChI=1S/C30H36O4/c1-23(2)34-30(32)19-18-26-15-6-7-17-29(26)33-20-9-8-13-24-14-10-16-27(21-24)28(31)22-25-11-4-3-5-12-25/h3-7,10-12,14-17,21,23,28,31H,8-9,13,18-20,22H2,1-2H3
InChIKeySRHLQZDBZNELLA-UHFFFAOYSA-N
MW460.61 g/mol
LogP6.25
Rot. Bonds13

About propan-2-yl 3-[2-[4-[3-(1-hydroxy-2-phenylethyl)phenyl]butoxy]phenyl]propanoate

propan-2-yl 3-[2-[4-[3-(1-hydroxy-2-phenylethyl)phenyl]butoxy]phenyl]propanoate (PubChem CID 175545297) has the molecular formula C30H36O4 and a molecular weight of 460.61 g/mol. Its IUPAC name is propan-2-yl 3-[2-[4-[3-(1-hydroxy-2-phenylethyl)phenyl]butoxy]phenyl]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[2-[4-[3-(1-hydroxy-2-phenylethyl)phenyl]butoxy]phenyl]propanoate
PubChem CID175545297
Molecular FormulaC30H36O4
Molecular Weight460.61 g/mol
Exact Mass460.26
IUPAC Namepropan-2-yl 3-[2-[4-[3-(1-hydroxy-2-phenylethyl)phenyl]butoxy]phenyl]propanoate
SMILESCC(C)OC(=O)CCc1ccccc1OCCCCc1cccc(C(O)Cc2ccccc2)c1
InChIInChI=1S/C30H36O4/c1-23(2)34-30(32)19-18-26-15-6-7-17-29(26)33-20-9-8-13-24-14-10-16-27(21-24)28(31)22-25-11-4-3-5-12-25/h3-7,10-12,14-17,21,23,28,31H,8-9,13,18-20,22H2,1-2H3
InChIKeySRHLQZDBZNELLA-UHFFFAOYSA-N
XLogP6.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(3S)-3-hydroxy-5-[3-[(1R)-1-hydroxy-2-phenylethyl]phenyl]pentoxy]phenyl]propanoic acid
CID 146336360
3-[2-[(E)-5-[3-[(1S)-1-hydroxy-2-phenylethyl]phenyl]pent-4-enoxy]phenyl]propanoic acid
CID 146319133
3-[2-[(E,3R)-3-hydroxy-5-[3-[(1S)-1-hydroxy-2-phenylethyl]phenyl]pent-4-enoxy]phenyl]propanoic acid
CID 153399381
propan-2-yl 3-[2-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]propanoate
CID 146319161
1-[2-(4-phenylbutoxy)phenyl]propan-2-amine
CID 114334354
propan-2-yl 3-[2-(3-trimethylsilyloxypent-4-ynoxy)phenyl]propanoate
CID 175152117
propan-2-yl 3-[2-[(Z)-5-[3-(benzenesulfonamido)phenyl]pent-4-enoxy]phenyl]propanoate
CID 146319063
tert-butyl 2-[3-(1-hydroxy-2-phenylethyl)phenyl]acetate
CID 175149415
propan-2-yl 18-anthracen-1-yloxyoctadecanoate
CID 175141945
propan-2-yl 3-(3-methoxyphenyl)propanoate
CID 14043098
2-phenyl-1-(3-propan-2-ylphenyl)ethanol
CID 59798288
3-[2-(2-methylpropoxy)phenyl]propanoic acid
CID 82161462

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[2-[4-[3-(1-hydroxy-2-phenylethyl)phenyl]butoxy]phenyl]propanoate?
The IUPAC name of propan-2-yl 3-[2-[4-[3-(1-hydroxy-2-phenylethyl)phenyl]butoxy]phenyl]propanoate (CID 175545297) is propan-2-yl 3-[2-[4-[3-(1-hydroxy-2-phenylethyl)phenyl]butoxy]phenyl]propanoate.
What is the SMILES notation for propan-2-yl 3-[2-[4-[3-(1-hydroxy-2-phenylethyl)phenyl]butoxy]phenyl]propanoate?
The canonical SMILES for propan-2-yl 3-[2-[4-[3-(1-hydroxy-2-phenylethyl)phenyl]butoxy]phenyl]propanoate is CC(C)OC(=O)CCc1ccccc1OCCCCc1cccc(C(O)Cc2ccccc2)c1.
What is the InChIKey of propan-2-yl 3-[2-[4-[3-(1-hydroxy-2-phenylethyl)phenyl]butoxy]phenyl]propanoate?
The InChIKey is SRHLQZDBZNELLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O4/c1-23(2)34-30(32)19-18-26-15-6-7-17-29(26)33-20-9-8-13-24-14-10-16-27(21-24)28(31)22-25-11-4-3-5-12-25/h3-7,10-12,14-17,21,23,28,31H,8-9,13,18-20,22H2,1-2H3.
What are the key properties of propan-2-yl 3-[2-[4-[3-(1-hydroxy-2-phenylethyl)phenyl]butoxy]phenyl]propanoate?
propan-2-yl 3-[2-[4-[3-(1-hydroxy-2-phenylethyl)phenyl]butoxy]phenyl]propanoate has a molecular weight of 460.61 g/mol, XLogP of 6.25, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[2-[4-[3-(1-hydroxy-2-phenylethyl)phenyl]butoxy]phenyl]propanoate is sourced from PubChem (CID 175545297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).