2-[2-[1-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoic acid

C20H18O6 — CID 67470033

IUPAC2-[2-[1-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoic acid
SMILESC=C(C)C(=O)OC(C)OC(=O)c1ccccc1-c1ccccc1C(=O)O
InChIInChI=1S/C20H18O6/c1-12(2)19(23)25-13(3)26-20(24)17-11-7-5-9-15(17)14-8-4-6-10-16(14)18(21)22/h4-11,13H,1H2,2-3H3,(H,21,22)
InChIKeyZJDMBSDYVXJQAN-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.67
Rot. Bonds6

About 2-[2-[1-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoic acid

2-[2-[1-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoic acid (PubChem CID 67470033) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is 2-[2-[1-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[1-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoic acid
PubChem CID67470033
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name2-[2-[1-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoic acid
SMILESC=C(C)C(=O)OC(C)OC(=O)c1ccccc1-c1ccccc1C(=O)O
InChIInChI=1S/C20H18O6/c1-12(2)19(23)25-13(3)26-20(24)17-11-7-5-9-15(17)14-8-4-6-10-16(14)18(21)22/h4-11,13H,1H2,2-3H3,(H,21,22)
InChIKeyZJDMBSDYVXJQAN-UHFFFAOYSA-N
XLogP3.67
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis[1-(2-methylprop-2-enoyloxy)ethyl] 3-(2-hydroxyethyl)benzene-1,2-dicarboxylate
CID 139626180
1-(2-methylprop-2-enoyloxy)ethyl 1,2-dicyano-9-methylidenefluorene-4-carboxylate
CID 70236437
2-[2-(2-methylpropanoyl)phenyl]benzoic acid
CID 21063785
benzene;propan-2-yl 2-methylprop-2-enoate
CID 174524984
[1-hydroxy-1-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate;phthalic acid
CID 174415420
2-(2-carboxyphenyl)benzoic acid;cobalt
CID 159898458
1-(4-phenylphenoxy)ethyl 2-methylprop-2-enoate
CID 19828999
1-acetyloxyethyl 2-methylprop-2-enoate
CID 18517368
ethyl 2-methylprop-2-enoate;phthalic acid
CID 66831473
1-acetyloxyethyl 2-chlorobenzoate
CID 122391489
1-phenylpropan-2-yl 2-methylprop-2-enoate
CID 68742666
[2-hydroxy-1-(2-phenylphenyl)propyl] 2-methylprop-2-enoate
CID 142656372

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoic acid?
The IUPAC name of 2-[2-[1-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoic acid (CID 67470033) is 2-[2-[1-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[2-[1-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoic acid?
The canonical SMILES for 2-[2-[1-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoic acid is C=C(C)C(=O)OC(C)OC(=O)c1ccccc1-c1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[1-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoic acid?
The InChIKey is ZJDMBSDYVXJQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O6/c1-12(2)19(23)25-13(3)26-20(24)17-11-7-5-9-15(17)14-8-4-6-10-16(14)18(21)22/h4-11,13H,1H2,2-3H3,(H,21,22).
What are the key properties of 2-[2-[1-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoic acid?
2-[2-[1-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoic acid has a molecular weight of 354.36 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoic acid is sourced from PubChem (CID 67470033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).