3-[1,2-bis(3-methoxyphenyl)ethoxycarbonyl]benzoic acid

C24H22O6 — CID 69410109

IUPAC3-[1,2-bis(3-methoxyphenyl)ethoxycarbonyl]benzoic acid
SMILESCOc1cccc(CC(OC(=O)c2cccc(C(=O)O)c2)c2cccc(OC)c2)c1
InChIInChI=1S/C24H22O6/c1-28-20-10-3-6-16(12-20)13-22(17-7-5-11-21(15-17)29-2)30-24(27)19-9-4-8-18(14-19)23(25)26/h3-12,14-15,22H,13H2,1-2H3,(H,25,26)
InChIKeyZUVIFDWJWAGVRZ-UHFFFAOYSA-N
MW406.43 g/mol
LogP4.54
Rot. Bonds8

About 3-[1,2-bis(3-methoxyphenyl)ethoxycarbonyl]benzoic acid

3-[1,2-bis(3-methoxyphenyl)ethoxycarbonyl]benzoic acid (PubChem CID 69410109) has the molecular formula C24H22O6 and a molecular weight of 406.43 g/mol. Its IUPAC name is 3-[1,2-bis(3-methoxyphenyl)ethoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name3-[1,2-bis(3-methoxyphenyl)ethoxycarbonyl]benzoic acid
PubChem CID69410109
Molecular FormulaC24H22O6
Molecular Weight406.43 g/mol
Exact Mass406.14
IUPAC Name3-[1,2-bis(3-methoxyphenyl)ethoxycarbonyl]benzoic acid
SMILESCOc1cccc(CC(OC(=O)c2cccc(C(=O)O)c2)c2cccc(OC)c2)c1
InChIInChI=1S/C24H22O6/c1-28-20-10-3-6-16(12-20)13-22(17-7-5-11-21(15-17)29-2)30-24(27)19-9-4-8-18(14-19)23(25)26/h3-12,14-15,22H,13H2,1-2H3,(H,25,26)
InChIKeyZUVIFDWJWAGVRZ-UHFFFAOYSA-N
XLogP4.54
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1,2-bis(3-fluorophenyl)ethoxycarbonyl]benzoic acid
CID 69410777
3-[(3-methoxyphenyl)methyl]benzoic acid
CID 86242874
(2S)-2,3-bis(3-methoxyphenyl)propanoic acid
CID 42051269
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
4-[1-cyano-2-(3-methoxyphenyl)ethyl]benzoic acid
CID 82141126
2-chloro-3-(3-methoxyphenyl)-1-phenylpropan-1-one
CID 82185120
2-(3-methoxyphenyl)-3-(3-propan-2-yloxyphenyl)propanoic acid
CID 82095275
1-(dibenzylamino)propan-2-yl 3-methoxybenzoate
CID 3968111
4-[3-amino-2-(3-methoxyphenyl)propyl]benzoic acid
CID 82139721
(1S)-1,2-bis(3-methoxyphenyl)ethanamine
CID 40618709
3-[(3-methoxyphenyl)methyl-methylamino]benzoic acid
CID 39369981
methyl 2-(3-methoxyphenyl)-3-phenylpropanoate
CID 21257567

Frequently Asked Questions

What is the IUPAC name of 3-[1,2-bis(3-methoxyphenyl)ethoxycarbonyl]benzoic acid?
The IUPAC name of 3-[1,2-bis(3-methoxyphenyl)ethoxycarbonyl]benzoic acid (CID 69410109) is 3-[1,2-bis(3-methoxyphenyl)ethoxycarbonyl]benzoic acid.
What is the SMILES notation for 3-[1,2-bis(3-methoxyphenyl)ethoxycarbonyl]benzoic acid?
The canonical SMILES for 3-[1,2-bis(3-methoxyphenyl)ethoxycarbonyl]benzoic acid is COc1cccc(CC(OC(=O)c2cccc(C(=O)O)c2)c2cccc(OC)c2)c1.
What is the InChIKey of 3-[1,2-bis(3-methoxyphenyl)ethoxycarbonyl]benzoic acid?
The InChIKey is ZUVIFDWJWAGVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O6/c1-28-20-10-3-6-16(12-20)13-22(17-7-5-11-21(15-17)29-2)30-24(27)19-9-4-8-18(14-19)23(25)26/h3-12,14-15,22H,13H2,1-2H3,(H,25,26).
What are the key properties of 3-[1,2-bis(3-methoxyphenyl)ethoxycarbonyl]benzoic acid?
3-[1,2-bis(3-methoxyphenyl)ethoxycarbonyl]benzoic acid has a molecular weight of 406.43 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,2-bis(3-methoxyphenyl)ethoxycarbonyl]benzoic acid is sourced from PubChem (CID 69410109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).