2-[3-methoxy-4-(3-phenylpropoxy)phenyl]acetate

C18H19O4- — CID 7139445

IUPAC2-[3-methoxy-4-(3-phenylpropoxy)phenyl]acetate
SMILESCOc1cc(CC(=O)[O-])ccc1OCCCc1ccccc1
InChIInChI=1S/C18H20O4/c1-21-17-12-15(13-18(19)20)9-10-16(17)22-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H,19,20)/p-1
InChIKeyLDSYRJLBMYGNTC-UHFFFAOYSA-M
MW299.35 g/mol
LogP2.00
Rot. Bonds8

About 2-[3-methoxy-4-(3-phenylpropoxy)phenyl]acetate

2-[3-methoxy-4-(3-phenylpropoxy)phenyl]acetate (PubChem CID 7139445) has the molecular formula C18H19O4- and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[3-methoxy-4-(3-phenylpropoxy)phenyl]acetate.

Molecular Properties

Compound Name2-[3-methoxy-4-(3-phenylpropoxy)phenyl]acetate
PubChem CID7139445
Molecular FormulaC18H19O4-
Molecular Weight299.35 g/mol
Exact Mass299.13
IUPAC Name2-[3-methoxy-4-(3-phenylpropoxy)phenyl]acetate
SMILESCOc1cc(CC(=O)[O-])ccc1OCCCc1ccccc1
InChIInChI=1S/C18H20O4/c1-21-17-12-15(13-18(19)20)9-10-16(17)22-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H,19,20)/p-1
InChIKeyLDSYRJLBMYGNTC-UHFFFAOYSA-M
XLogP2.00
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.00
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-methoxy-4-(3-phenylpropoxy)phenyl]methanamine
CID 7139503
(3R)-3-azaniumyl-3-[3-methoxy-4-(3-phenylpropoxy)phenyl]propanoate
CID 9152669
4-(3-methoxy-4-phenylmethoxyphenyl)butanoic acid
CID 117484134
[3-methoxy-4-(2-phenylethoxy)phenyl]methanol
CID 28562144
3-methoxy-4-(2-phenylethoxy)benzoic acid
CID 18070578
[4-methoxy-3-(3-phenylpropoxy)phenyl]methanamine
CID 22685843
2-(3-methoxy-4-pentoxyphenyl)acetic acid
CID 7139436
3-(3-methoxy-4-phenylmethoxyphenyl)propanoic acid
CID 2752415
N-[3-(3-methoxy-4-phenylmethoxyphenyl)propyl]acetamide
CID 46884554
2-(3-methoxy-4-phenylmethoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 71313895
N-[2-(3-methoxy-4-propoxyphenyl)ethyl]-2-phenylacetamide
CID 141386663
2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]propanoic acid
CID 66527971

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-(3-phenylpropoxy)phenyl]acetate?
The IUPAC name of 2-[3-methoxy-4-(3-phenylpropoxy)phenyl]acetate (CID 7139445) is 2-[3-methoxy-4-(3-phenylpropoxy)phenyl]acetate.
What is the SMILES notation for 2-[3-methoxy-4-(3-phenylpropoxy)phenyl]acetate?
The canonical SMILES for 2-[3-methoxy-4-(3-phenylpropoxy)phenyl]acetate is COc1cc(CC(=O)[O-])ccc1OCCCc1ccccc1.
What is the InChIKey of 2-[3-methoxy-4-(3-phenylpropoxy)phenyl]acetate?
The InChIKey is LDSYRJLBMYGNTC-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H20O4/c1-21-17-12-15(13-18(19)20)9-10-16(17)22-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H,19,20)/p-1.
What are the key properties of 2-[3-methoxy-4-(3-phenylpropoxy)phenyl]acetate?
2-[3-methoxy-4-(3-phenylpropoxy)phenyl]acetate has a molecular weight of 299.35 g/mol, XLogP of 2.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-(3-phenylpropoxy)phenyl]acetate is sourced from PubChem (CID 7139445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).