4-(1,1-dimethoxy-3-phenylprop-2-enyl)benzoic acid

C18H18O4 — CID 54135754

IUPAC4-(1,1-dimethoxy-3-phenylprop-2-enyl)benzoic acid
SMILESCOC(C=Cc1ccccc1)(OC)c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H18O4/c1-21-18(22-2,13-12-14-6-4-3-5-7-14)16-10-8-15(9-11-16)17(19)20/h3-13H,1-2H3,(H,19,20)
InChIKeyNXONMJMMNYMKSN-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.54
Rot. Bonds6

About 4-(1,1-dimethoxy-3-phenylprop-2-enyl)benzoic acid

4-(1,1-dimethoxy-3-phenylprop-2-enyl)benzoic acid (PubChem CID 54135754) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-(1,1-dimethoxy-3-phenylprop-2-enyl)benzoic acid.

Molecular Properties

Compound Name4-(1,1-dimethoxy-3-phenylprop-2-enyl)benzoic acid
PubChem CID54135754
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name4-(1,1-dimethoxy-3-phenylprop-2-enyl)benzoic acid
SMILESCOC(C=Cc1ccccc1)(OC)c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H18O4/c1-21-18(22-2,13-12-14-6-4-3-5-7-14)16-10-8-15(9-11-16)17(19)20/h3-13H,1-2H3,(H,19,20)
InChIKeyNXONMJMMNYMKSN-UHFFFAOYSA-N
XLogP3.54
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid
CID 67828586
4-ethenylbenzoic acid;styrene
CID 22341601
4-(2-methoxypropan-2-yl)benzoic acid
CID 18174432
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
(E)-1-(4-tert-butylphenyl)-3-phenylprop-2-en-1-one
CID 6156309
4-(1-amino-2-oxo-1,4-diphenylbut-3-enyl)benzoic acid
CID 77222494
4-[2-(4-carboxyphenyl)ethenyl]benzoic acid;methyl dihydrogen phosphate
CID 67852899
4-[(Z)-prop-1-enyl]benzoic acid
CID 70130780
(Z)-1,1,3-triphenylprop-2-en-1-ol
CID 92856099
[(E)-1,3-diphenylprop-2-enyl] 4-tert-butylbenzoate
CID 101260855
2,2-diformyl-4-phenylbut-3-enoic acid
CID 87164752
4-[2-[4-(2-phenoxypropan-2-yl)phenoxy]propan-2-yl]benzoic acid
CID 142080279

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dimethoxy-3-phenylprop-2-enyl)benzoic acid?
The IUPAC name of 4-(1,1-dimethoxy-3-phenylprop-2-enyl)benzoic acid (CID 54135754) is 4-(1,1-dimethoxy-3-phenylprop-2-enyl)benzoic acid.
What is the SMILES notation for 4-(1,1-dimethoxy-3-phenylprop-2-enyl)benzoic acid?
The canonical SMILES for 4-(1,1-dimethoxy-3-phenylprop-2-enyl)benzoic acid is COC(C=Cc1ccccc1)(OC)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(1,1-dimethoxy-3-phenylprop-2-enyl)benzoic acid?
The InChIKey is NXONMJMMNYMKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-21-18(22-2,13-12-14-6-4-3-5-7-14)16-10-8-15(9-11-16)17(19)20/h3-13H,1-2H3,(H,19,20).
What are the key properties of 4-(1,1-dimethoxy-3-phenylprop-2-enyl)benzoic acid?
4-(1,1-dimethoxy-3-phenylprop-2-enyl)benzoic acid has a molecular weight of 298.34 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dimethoxy-3-phenylprop-2-enyl)benzoic acid is sourced from PubChem (CID 54135754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).