4-(3-carboxy-4-propan-2-yloxycarbonylphenyl)-2-propan-2-yloxycarbonylbenzoic acid

C22H22O8 — CID 57303644

IUPAC4-(3-carboxy-4-propan-2-yloxycarbonylphenyl)-2-propan-2-yloxycarbonylbenzoic acid
SMILESCC(C)OC(=O)c1ccc(-c2ccc(C(=O)O)c(C(=O)OC(C)C)c2)cc1C(=O)O
InChIInChI=1S/C22H22O8/c1-11(2)29-21(27)16-8-6-13(9-17(16)20(25)26)14-5-7-15(19(23)24)18(10-14)22(28)30-12(3)4/h5-12H,1-4H3,(H,23,24)(H,25,26)
InChIKeySNIFFTIEOJZLBH-UHFFFAOYSA-N
MW414.41 g/mol
LogP3.88
Rot. Bonds7

About 4-(3-carboxy-4-propan-2-yloxycarbonylphenyl)-2-propan-2-yloxycarbonylbenzoic acid

4-(3-carboxy-4-propan-2-yloxycarbonylphenyl)-2-propan-2-yloxycarbonylbenzoic acid (PubChem CID 57303644) has the molecular formula C22H22O8 and a molecular weight of 414.41 g/mol. Its IUPAC name is 4-(3-carboxy-4-propan-2-yloxycarbonylphenyl)-2-propan-2-yloxycarbonylbenzoic acid.

Molecular Properties

Compound Name4-(3-carboxy-4-propan-2-yloxycarbonylphenyl)-2-propan-2-yloxycarbonylbenzoic acid
PubChem CID57303644
Molecular FormulaC22H22O8
Molecular Weight414.41 g/mol
Exact Mass414.13
IUPAC Name4-(3-carboxy-4-propan-2-yloxycarbonylphenyl)-2-propan-2-yloxycarbonylbenzoic acid
SMILESCC(C)OC(=O)c1ccc(-c2ccc(C(=O)O)c(C(=O)OC(C)C)c2)cc1C(=O)O
InChIInChI=1S/C22H22O8/c1-11(2)29-21(27)16-8-6-13(9-17(16)20(25)26)14-5-7-15(19(23)24)18(10-14)22(28)30-12(3)4/h5-12H,1-4H3,(H,23,24)(H,25,26)
InChIKeySNIFFTIEOJZLBH-UHFFFAOYSA-N
XLogP3.88
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-carboxy-3-propan-2-yloxycarbonylbenzoyl)-2-propan-2-yloxycarbonylbenzoic acid
CID 54551739
4-[3-carboxy-4-[2-carboxy-4-(3,4-dicarboxyphenyl)benzoyl]oxycarbonylphenyl]phthalic acid
CID 19934257
4-(4-carboxy-3-methoxycarbonylphenyl)-2-methoxycarbonylbenzoic acid;dihydrochloride
CID 175770469
propan-2-yl 2-[(4-aminophenyl)carbamoyl]-5-[3-[(4-aminophenyl)carbamoyl]-4-propan-2-yloxycarbonylphenyl]benzoate
CID 19382559
2-acetyl-4-(3,4-diacetylphenyl)benzoic acid
CID 54415638
propan-2-yl 2-[(4-aminophenyl)carbamoyl]-4-[3-[(4-aminophenyl)carbamoyl]-4-propan-2-yloxycarbonylphenyl]benzoate
CID 19382558
4-(4-carboxy-3-prop-2-enoxycarbonylphenyl)-2-prop-2-enoxycarbonylbenzoic acid
CID 139690927
3-amino-4-propan-2-yloxycarbonylbenzoic acid
CID 154294271
4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-propan-2-yloxycarbonylbenzoic acid
CID 154993265
2-butan-2-yloxycarbonyl-5-nitrobenzoic acid
CID 70631591
5-phenyl-2-propan-2-yloxybenzoic acid
CID 83969126
2-[2-(2,5-dicarboxybenzoyl)oxypropoxycarbonyl]terephthalic acid
CID 123861760

Frequently Asked Questions

What is the IUPAC name of 4-(3-carboxy-4-propan-2-yloxycarbonylphenyl)-2-propan-2-yloxycarbonylbenzoic acid?
The IUPAC name of 4-(3-carboxy-4-propan-2-yloxycarbonylphenyl)-2-propan-2-yloxycarbonylbenzoic acid (CID 57303644) is 4-(3-carboxy-4-propan-2-yloxycarbonylphenyl)-2-propan-2-yloxycarbonylbenzoic acid.
What is the SMILES notation for 4-(3-carboxy-4-propan-2-yloxycarbonylphenyl)-2-propan-2-yloxycarbonylbenzoic acid?
The canonical SMILES for 4-(3-carboxy-4-propan-2-yloxycarbonylphenyl)-2-propan-2-yloxycarbonylbenzoic acid is CC(C)OC(=O)c1ccc(-c2ccc(C(=O)O)c(C(=O)OC(C)C)c2)cc1C(=O)O.
What is the InChIKey of 4-(3-carboxy-4-propan-2-yloxycarbonylphenyl)-2-propan-2-yloxycarbonylbenzoic acid?
The InChIKey is SNIFFTIEOJZLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O8/c1-11(2)29-21(27)16-8-6-13(9-17(16)20(25)26)14-5-7-15(19(23)24)18(10-14)22(28)30-12(3)4/h5-12H,1-4H3,(H,23,24)(H,25,26).
What are the key properties of 4-(3-carboxy-4-propan-2-yloxycarbonylphenyl)-2-propan-2-yloxycarbonylbenzoic acid?
4-(3-carboxy-4-propan-2-yloxycarbonylphenyl)-2-propan-2-yloxycarbonylbenzoic acid has a molecular weight of 414.41 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carboxy-4-propan-2-yloxycarbonylphenyl)-2-propan-2-yloxycarbonylbenzoic acid is sourced from PubChem (CID 57303644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).