4-(3-carboxy-4-prop-2-enoxycarbonylphenoxy)phthalic acid

C19H14O9 — CID 67815012

IUPAC4-(3-carboxy-4-prop-2-enoxycarbonylphenoxy)phthalic acid
SMILESC=CCOC(=O)c1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C19H14O9/c1-2-7-27-19(26)13-6-4-11(9-15(13)18(24)25)28-10-3-5-12(16(20)21)14(8-10)17(22)23/h2-6,8-9H,1,7H2,(H,20,21)(H,22,23)(H,24,25)
InChIKeyLGPTUYTZDAEJQF-UHFFFAOYSA-N
MW386.31 g/mol
LogP2.92
Rot. Bonds8

About 4-(3-carboxy-4-prop-2-enoxycarbonylphenoxy)phthalic acid

4-(3-carboxy-4-prop-2-enoxycarbonylphenoxy)phthalic acid (PubChem CID 67815012) has the molecular formula C19H14O9 and a molecular weight of 386.31 g/mol. Its IUPAC name is 4-(3-carboxy-4-prop-2-enoxycarbonylphenoxy)phthalic acid.

Molecular Properties

Compound Name4-(3-carboxy-4-prop-2-enoxycarbonylphenoxy)phthalic acid
PubChem CID67815012
Molecular FormulaC19H14O9
Molecular Weight386.31 g/mol
Exact Mass386.06
IUPAC Name4-(3-carboxy-4-prop-2-enoxycarbonylphenoxy)phthalic acid
SMILESC=CCOC(=O)c1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C19H14O9/c1-2-7-27-19(26)13-6-4-11(9-15(13)18(24)25)28-10-3-5-12(16(20)21)14(8-10)17(22)23/h2-6,8-9H,1,7H2,(H,20,21)(H,22,23)(H,24,25)
InChIKeyLGPTUYTZDAEJQF-UHFFFAOYSA-N
XLogP2.92
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.31
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-carboxy-3-prop-2-enoxycarbonylphenyl)-2-prop-2-enoxycarbonylbenzoic acid
CID 139690927
4-amino-2-prop-2-enoxycarbonylbenzoic acid
CID 54562538
4-(3-carboxy-4-phenylmethoxycarbonylphenoxy)-2-phenylmethoxycarbonylbenzoic acid
CID 58500806
bis(prop-2-enyl) benzene-1,2-dicarboxylate
CID 8560
4-nitro-2-prop-2-enoxycarbonylbenzoic acid
CID 54278485
5-phenoxy-2-(prop-2-enoxycarbonylamino)benzoic acid
CID 167736844
bis(prop-2-enyl) 2,3-bis(prop-2-enyl)benzene-1,4-dicarboxylate
CID 18996410
bis(prop-2-enyl) benzene-1,2-dicarboxylate;hydron
CID 174523101
bis(prop-2-enyl) benzene-1,2-dicarboxylate;prop-2-enylbenzene
CID 70559251
2-amino-5-prop-2-enoxybenzoic acid
CID 57155191
4-[[2,6-bis(3,4-dicarboxyphenoxy)-4-pyridinyl]oxy]phthalic acid
CID 67343205
prop-2-enyl 2-acetyl-4-aminobenzoate
CID 70486883

Frequently Asked Questions

What is the IUPAC name of 4-(3-carboxy-4-prop-2-enoxycarbonylphenoxy)phthalic acid?
The IUPAC name of 4-(3-carboxy-4-prop-2-enoxycarbonylphenoxy)phthalic acid (CID 67815012) is 4-(3-carboxy-4-prop-2-enoxycarbonylphenoxy)phthalic acid.
What is the SMILES notation for 4-(3-carboxy-4-prop-2-enoxycarbonylphenoxy)phthalic acid?
The canonical SMILES for 4-(3-carboxy-4-prop-2-enoxycarbonylphenoxy)phthalic acid is C=CCOC(=O)c1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O.
What is the InChIKey of 4-(3-carboxy-4-prop-2-enoxycarbonylphenoxy)phthalic acid?
The InChIKey is LGPTUYTZDAEJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O9/c1-2-7-27-19(26)13-6-4-11(9-15(13)18(24)25)28-10-3-5-12(16(20)21)14(8-10)17(22)23/h2-6,8-9H,1,7H2,(H,20,21)(H,22,23)(H,24,25).
What are the key properties of 4-(3-carboxy-4-prop-2-enoxycarbonylphenoxy)phthalic acid?
4-(3-carboxy-4-prop-2-enoxycarbonylphenoxy)phthalic acid has a molecular weight of 386.31 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carboxy-4-prop-2-enoxycarbonylphenoxy)phthalic acid is sourced from PubChem (CID 67815012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).