octan-3-yl 2-(4-phenylmethoxyphenyl)propanoate

C24H32O3 — CID 150364577

IUPACoctan-3-yl 2-(4-phenylmethoxyphenyl)propanoate
SMILESCCCCCC(CC)OC(=O)C(C)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H32O3/c1-4-6-8-13-22(5-2)27-24(25)19(3)21-14-16-23(17-15-21)26-18-20-11-9-7-10-12-20/h7,9-12,14-17,19,22H,4-6,8,13,18H2,1-3H3
InChIKeyGWKRZXDPCYXOJM-UHFFFAOYSA-N
MW368.52 g/mol
LogP6.27
Rot. Bonds11

About octan-3-yl 2-(4-phenylmethoxyphenyl)propanoate

octan-3-yl 2-(4-phenylmethoxyphenyl)propanoate (PubChem CID 150364577) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is octan-3-yl 2-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Nameoctan-3-yl 2-(4-phenylmethoxyphenyl)propanoate
PubChem CID150364577
Molecular FormulaC24H32O3
Molecular Weight368.52 g/mol
Exact Mass368.24
IUPAC Nameoctan-3-yl 2-(4-phenylmethoxyphenyl)propanoate
SMILESCCCCCC(CC)OC(=O)C(C)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H32O3/c1-4-6-8-13-22(5-2)27-24(25)19(3)21-14-16-23(17-15-21)26-18-20-11-9-7-10-12-20/h7,9-12,14-17,19,22H,4-6,8,13,18H2,1-3H3
InChIKeyGWKRZXDPCYXOJM-UHFFFAOYSA-N
XLogP6.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-phenylmethoxyphenyl)hexan-1-ol
CID 65145694
1-(4-phenylmethoxyphenyl)ethyl pentacosanoate
CID 23032602
1-(4-phenylmethoxyphenyl)heptadecan-1-ol
CID 139807758
1-(4-phenylmethoxyphenyl)ethyl pentanoate
CID 67493531
(4R)-4-[(2R)-2-phenylpropanoyl]oxydodecanoic acid
CID 91206405
(1R)-1-(4-phenylmethoxyphenyl)hexan-1-amine;hydrochloride
CID 171211172
[(2R)-octan-2-yl] 4-phenylmethoxybenzoate
CID 139762634
1-hydroxyheptyl 4-phenylmethoxybenzoate
CID 141216856
3-methyloctan-2-one;1-(4-phenylmethoxyphenyl)propan-2-one
CID 142081046
octan-3-yl 3-amino-2-phenylpropanoate;dihydrochloride
CID 175184426
[(3R)-oct-1-yn-3-yl] (2R)-2-phenylpropanoate
CID 101253870
1-(dimethylamino)-2-(4-phenylmethoxyphenyl)octan-3-ol
CID 175328692

Frequently Asked Questions

What is the IUPAC name of octan-3-yl 2-(4-phenylmethoxyphenyl)propanoate?
The IUPAC name of octan-3-yl 2-(4-phenylmethoxyphenyl)propanoate (CID 150364577) is octan-3-yl 2-(4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for octan-3-yl 2-(4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for octan-3-yl 2-(4-phenylmethoxyphenyl)propanoate is CCCCCC(CC)OC(=O)C(C)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of octan-3-yl 2-(4-phenylmethoxyphenyl)propanoate?
The InChIKey is GWKRZXDPCYXOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O3/c1-4-6-8-13-22(5-2)27-24(25)19(3)21-14-16-23(17-15-21)26-18-20-11-9-7-10-12-20/h7,9-12,14-17,19,22H,4-6,8,13,18H2,1-3H3.
What are the key properties of octan-3-yl 2-(4-phenylmethoxyphenyl)propanoate?
octan-3-yl 2-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 368.52 g/mol, XLogP of 6.27, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octan-3-yl 2-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 150364577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).