methyl 2-hexoxy-3-(4-phenylmethoxyphenyl)propanoate

C23H30O4 — CID 54519655

IUPACmethyl 2-hexoxy-3-(4-phenylmethoxyphenyl)propanoate
SMILESCCCCCCOC(Cc1ccc(OCc2ccccc2)cc1)C(=O)OC
InChIInChI=1S/C23H30O4/c1-3-4-5-9-16-26-22(23(24)25-2)17-19-12-14-21(15-13-19)27-18-20-10-7-6-8-11-20/h6-8,10-15,22H,3-5,9,16-18H2,1-2H3
InChIKeyYOWLEUBIACATTC-UHFFFAOYSA-N
MW370.49 g/mol
LogP4.95
Rot. Bonds12

About methyl 2-hexoxy-3-(4-phenylmethoxyphenyl)propanoate

methyl 2-hexoxy-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 54519655) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is methyl 2-hexoxy-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-hexoxy-3-(4-phenylmethoxyphenyl)propanoate
PubChem CID54519655
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Namemethyl 2-hexoxy-3-(4-phenylmethoxyphenyl)propanoate
SMILESCCCCCCOC(Cc1ccc(OCc2ccccc2)cc1)C(=O)OC
InChIInChI=1S/C23H30O4/c1-3-4-5-9-16-26-22(23(24)25-2)17-19-12-14-21(15-13-19)27-18-20-10-7-6-8-11-20/h6-8,10-15,22H,3-5,9,16-18H2,1-2H3
InChIKeyYOWLEUBIACATTC-UHFFFAOYSA-N
XLogP4.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-phenylmethoxyphenyl)-2-propoxypropanoic acid
CID 18443572
ethyl (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl (2R)-2-ethoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 159032947
3-O-benzyl 1-O-methyl 2-(4-undecoxyphenyl)propanedioate
CID 23044609
(2S)-2-amino-N-[2,3-di(tetradecoxy)propyl]-3-(4-phenylmethoxyphenyl)propanamide;hydrochloride
CID 134231569
methyl 2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 10493427
ethyl 3-[4-[3-(9H-fluoren-9-yl)propoxy]phenyl]-2-hexoxypropanoate
CID 23446021
methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 68523256
4-[(4-octoxyphenyl)methoxy]benzoic acid
CID 57070929
ethyl 3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-hexoxypropanoate
CID 23446005
4-heptoxy-N-(4-phenylmethoxyphenyl)benzamide
CID 4950725
methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 10968626
(3S)-3-phenylmethoxy-4-(4-phenylmethoxyphenyl)butan-2-one
CID 46185770

Frequently Asked Questions

What is the IUPAC name of methyl 2-hexoxy-3-(4-phenylmethoxyphenyl)propanoate?
The IUPAC name of methyl 2-hexoxy-3-(4-phenylmethoxyphenyl)propanoate (CID 54519655) is methyl 2-hexoxy-3-(4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for methyl 2-hexoxy-3-(4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for methyl 2-hexoxy-3-(4-phenylmethoxyphenyl)propanoate is CCCCCCOC(Cc1ccc(OCc2ccccc2)cc1)C(=O)OC.
What is the InChIKey of methyl 2-hexoxy-3-(4-phenylmethoxyphenyl)propanoate?
The InChIKey is YOWLEUBIACATTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O4/c1-3-4-5-9-16-26-22(23(24)25-2)17-19-12-14-21(15-13-19)27-18-20-10-7-6-8-11-20/h6-8,10-15,22H,3-5,9,16-18H2,1-2H3.
What are the key properties of methyl 2-hexoxy-3-(4-phenylmethoxyphenyl)propanoate?
methyl 2-hexoxy-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 370.49 g/mol, XLogP of 4.95, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hexoxy-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 54519655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).