4-(4-carboxy-3-prop-2-enoxycarbonylphenyl)-2-prop-2-enoxycarbonylbenzoic acid

C22H18O8 — CID 139690927

IUPAC4-(4-carboxy-3-prop-2-enoxycarbonylphenyl)-2-prop-2-enoxycarbonylbenzoic acid
SMILESC=CCOC(=O)c1cc(-c2ccc(C(=O)O)c(C(=O)OCC=C)c2)ccc1C(=O)O
InChIInChI=1S/C22H18O8/c1-3-9-29-21(27)17-11-13(5-7-15(17)19(23)24)14-6-8-16(20(25)26)18(12-14)22(28)30-10-4-2/h3-8,11-12H,1-2,9-10H2,(H,23,24)(H,25,26)
InChIKeyMZTQWPYINUCQHN-UHFFFAOYSA-N
MW410.38 g/mol
LogP3.44
Rot. Bonds9

About 4-(4-carboxy-3-prop-2-enoxycarbonylphenyl)-2-prop-2-enoxycarbonylbenzoic acid

4-(4-carboxy-3-prop-2-enoxycarbonylphenyl)-2-prop-2-enoxycarbonylbenzoic acid (PubChem CID 139690927) has the molecular formula C22H18O8 and a molecular weight of 410.38 g/mol. Its IUPAC name is 4-(4-carboxy-3-prop-2-enoxycarbonylphenyl)-2-prop-2-enoxycarbonylbenzoic acid.

Molecular Properties

Compound Name4-(4-carboxy-3-prop-2-enoxycarbonylphenyl)-2-prop-2-enoxycarbonylbenzoic acid
PubChem CID139690927
Molecular FormulaC22H18O8
Molecular Weight410.38 g/mol
Exact Mass410.10
IUPAC Name4-(4-carboxy-3-prop-2-enoxycarbonylphenyl)-2-prop-2-enoxycarbonylbenzoic acid
SMILESC=CCOC(=O)c1cc(-c2ccc(C(=O)O)c(C(=O)OCC=C)c2)ccc1C(=O)O
InChIInChI=1S/C22H18O8/c1-3-9-29-21(27)17-11-13(5-7-15(17)19(23)24)14-6-8-16(20(25)26)18(12-14)22(28)30-10-4-2/h3-8,11-12H,1-2,9-10H2,(H,23,24)(H,25,26)
InChIKeyMZTQWPYINUCQHN-UHFFFAOYSA-N
XLogP3.44
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-prop-2-enoxycarbonylbenzoic acid
CID 54562538
4-nitro-2-prop-2-enoxycarbonylbenzoic acid
CID 54278485
4-(3-carboxy-4-prop-2-enoxycarbonylphenoxy)phthalic acid
CID 67815012
bis(prop-2-enyl) 2,3-bis(prop-2-enyl)benzene-1,4-dicarboxylate
CID 18996410
4-[4-carboxy-3-(prop-2-enylcarbamoyl)phenyl]-2-(prop-2-enylcarbamoyl)benzoic acid
CID 70576867
bis(prop-2-enyl) benzene-1,2-dicarboxylate
CID 8560
4-(4-carboxy-3-methoxycarbonylphenyl)-2-methoxycarbonylbenzoic acid;dihydrochloride
CID 175770469
prop-2-enyl 2,5-dicarbonochloridoylbenzoate
CID 102277883
bis(prop-2-enyl) benzene-1,2-dicarboxylate;hydron
CID 174523101
4-[3-carboxy-4-[2-carboxy-4-(3,4-dicarboxyphenyl)benzoyl]oxycarbonylphenyl]phthalic acid
CID 19934257
4-(3-carboxy-4-propan-2-yloxycarbonylphenyl)-2-propan-2-yloxycarbonylbenzoic acid
CID 57303644
bis(prop-2-enyl) benzene-1,2-dicarboxylate;prop-2-enylbenzene
CID 70559251

Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxy-3-prop-2-enoxycarbonylphenyl)-2-prop-2-enoxycarbonylbenzoic acid?
The IUPAC name of 4-(4-carboxy-3-prop-2-enoxycarbonylphenyl)-2-prop-2-enoxycarbonylbenzoic acid (CID 139690927) is 4-(4-carboxy-3-prop-2-enoxycarbonylphenyl)-2-prop-2-enoxycarbonylbenzoic acid.
What is the SMILES notation for 4-(4-carboxy-3-prop-2-enoxycarbonylphenyl)-2-prop-2-enoxycarbonylbenzoic acid?
The canonical SMILES for 4-(4-carboxy-3-prop-2-enoxycarbonylphenyl)-2-prop-2-enoxycarbonylbenzoic acid is C=CCOC(=O)c1cc(-c2ccc(C(=O)O)c(C(=O)OCC=C)c2)ccc1C(=O)O.
What is the InChIKey of 4-(4-carboxy-3-prop-2-enoxycarbonylphenyl)-2-prop-2-enoxycarbonylbenzoic acid?
The InChIKey is MZTQWPYINUCQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O8/c1-3-9-29-21(27)17-11-13(5-7-15(17)19(23)24)14-6-8-16(20(25)26)18(12-14)22(28)30-10-4-2/h3-8,11-12H,1-2,9-10H2,(H,23,24)(H,25,26).
What are the key properties of 4-(4-carboxy-3-prop-2-enoxycarbonylphenyl)-2-prop-2-enoxycarbonylbenzoic acid?
4-(4-carboxy-3-prop-2-enoxycarbonylphenyl)-2-prop-2-enoxycarbonylbenzoic acid has a molecular weight of 410.38 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxy-3-prop-2-enoxycarbonylphenyl)-2-prop-2-enoxycarbonylbenzoic acid is sourced from PubChem (CID 139690927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).