3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoic acid

C19H22O5 — CID 68682900

IUPAC3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoic acid
SMILESCOc1cc(C(=O)O)cc(CCCOCc2ccccc2)c1OC
InChIInChI=1S/C19H22O5/c1-22-17-12-16(19(20)21)11-15(18(17)23-2)9-6-10-24-13-14-7-4-3-5-8-14/h3-5,7-8,11-12H,6,9-10,13H2,1-2H3,(H,20,21)
InChIKeyQLKBPBGEBMUUAV-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.55
Rot. Bonds9

About 3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoic acid

3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoic acid (PubChem CID 68682900) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is 3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoic acid.

Molecular Properties

Compound Name3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoic acid
PubChem CID68682900
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoic acid
SMILESCOc1cc(C(=O)O)cc(CCCOCc2ccccc2)c1OC
InChIInChI=1S/C19H22O5/c1-22-17-12-16(19(20)21)11-15(18(17)23-2)9-6-10-24-13-14-7-4-3-5-8-14/h3-5,7-8,11-12H,6,9-10,13H2,1-2H3,(H,20,21)
InChIKeyQLKBPBGEBMUUAV-UHFFFAOYSA-N
XLogP3.55
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.55
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

1-[3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoyl]-N-hydroxyazetidine-2-carboxamide
CID 85081611
3-(3-carboxypropyl)-4,5-dimethoxybenzoic acid
CID 117424082
3-methoxy-5-(methylsulfanylmethyl)-4-phenylmethoxybenzoic acid
CID 91678087
3,5-dimethoxy-4-phenylmethoxybenzoic acid;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride
CID 159259540
3-bromo-5-methoxy-4-(2-phenylethoxy)benzoic acid
CID 22684628
4,7-dimethoxy-6-phenylmethoxynaphthalene-2-carboxylic acid
CID 73013799
3,4-dimethoxy-5-[[2-(2-phenylethoxy)acetyl]amino]benzoic acid
CID 119214379
3-(cyanomethyl)-4,5-dimethoxybenzoic acid
CID 117315228
1-(4-methoxy-3-phenylmethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 141465485
4-[3-[(2-methoxyphenyl)methoxy]propoxy]benzoic acid
CID 66770573
3-[5-bromo-3-methoxy-2-(3-phenylpropoxy)phenyl]propanoic acid
CID 20989565
(2R)-1-[3,4-dimethoxy-5-(3-prop-2-enoxypropyl)benzoyl]azetidine-2-carboxylic acid
CID 90842093

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoic acid?
The IUPAC name of 3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoic acid (CID 68682900) is 3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoic acid.
What is the SMILES notation for 3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoic acid?
The canonical SMILES for 3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoic acid is COc1cc(C(=O)O)cc(CCCOCc2ccccc2)c1OC.
What is the InChIKey of 3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoic acid?
The InChIKey is QLKBPBGEBMUUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O5/c1-22-17-12-16(19(20)21)11-15(18(17)23-2)9-6-10-24-13-14-7-4-3-5-8-14/h3-5,7-8,11-12H,6,9-10,13H2,1-2H3,(H,20,21).
What are the key properties of 3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoic acid?
3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoic acid has a molecular weight of 330.38 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoic acid is sourced from PubChem (CID 68682900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).