4-(4-carboxyphenyl)benzoic acid;naphthalene-2,6-dicarboxylic acid;(E)-4-oxopent-2-enoic acid;terephthalic acid

C39H30O15 — CID 161449325

IUPAC4-(4-carboxyphenyl)benzoic acid;naphthalene-2,6-dicarboxylic acid;(E)-4-oxopent-2-enoic acid;terephthalic acid
SMILESCC(=O)/C=C/C(=O)O.O=C(O)c1ccc(-c2ccc(C(=O)O)cc2)cc1.O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc2cc(C(=O)O)ccc2c1
InChIInChI=1S/C14H10O4.C12H8O4.C8H6O4.C5H6O3/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18;13-11(14)9-3-1-7-5-10(12(15)16)4-2-8(7)6-9;9-7(10)5-1-2-6(4-3-5)8(11)12;1-4(6)2-3-5(7)8/h1-8H,(H,15,16)(H,17,18);1-6H,(H,13,14)(H,15,16);1-4H,(H,9,10)(H,11,12);2-3H,1H3,(H,7,8)/b;;;3-2+
InChIKeyWAHUPHFIMRVIGL-NFQZDYBZSA-N
MW738.65 g/mol
LogP6.29
Rot. Bonds9

About 4-(4-carboxyphenyl)benzoic acid;naphthalene-2,6-dicarboxylic acid;(E)-4-oxopent-2-enoic acid;terephthalic acid

4-(4-carboxyphenyl)benzoic acid;naphthalene-2,6-dicarboxylic acid;(E)-4-oxopent-2-enoic acid;terephthalic acid (PubChem CID 161449325) has the molecular formula C39H30O15 and a molecular weight of 738.65 g/mol. Its IUPAC name is 4-(4-carboxyphenyl)benzoic acid;naphthalene-2,6-dicarboxylic acid;(E)-4-oxopent-2-enoic acid;terephthalic acid.

Molecular Properties

Compound Name4-(4-carboxyphenyl)benzoic acid;naphthalene-2,6-dicarboxylic acid;(E)-4-oxopent-2-enoic acid;terephthalic acid
PubChem CID161449325
Molecular FormulaC39H30O15
Molecular Weight738.65 g/mol
Exact Mass738.16
IUPAC Name4-(4-carboxyphenyl)benzoic acid;naphthalene-2,6-dicarboxylic acid;(E)-4-oxopent-2-enoic acid;terephthalic acid
SMILESCC(=O)/C=C/C(=O)O.O=C(O)c1ccc(-c2ccc(C(=O)O)cc2)cc1.O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc2cc(C(=O)O)ccc2c1
InChIInChI=1S/C14H10O4.C12H8O4.C8H6O4.C5H6O3/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18;13-11(14)9-3-1-7-5-10(12(15)16)4-2-8(7)6-9;9-7(10)5-1-2-6(4-3-5)8(11)12;1-4(6)2-3-5(7)8/h1-8H,(H,15,16)(H,17,18);1-6H,(H,13,14)(H,15,16);1-4H,(H,9,10)(H,11,12);2-3H,1H3,(H,7,8)/b;;;3-2+
InChIKeyWAHUPHFIMRVIGL-NFQZDYBZSA-N
XLogP6.29
TPSA278.17 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.65
LogP ≤ 56.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxyphenyl)benzoic acid;naphthalene-2,6-dicarboxylic acid;(E)-4-oxopent-2-enoic acid;terephthalic acid?
The IUPAC name of 4-(4-carboxyphenyl)benzoic acid;naphthalene-2,6-dicarboxylic acid;(E)-4-oxopent-2-enoic acid;terephthalic acid (CID 161449325) is 4-(4-carboxyphenyl)benzoic acid;naphthalene-2,6-dicarboxylic acid;(E)-4-oxopent-2-enoic acid;terephthalic acid.
What is the SMILES notation for 4-(4-carboxyphenyl)benzoic acid;naphthalene-2,6-dicarboxylic acid;(E)-4-oxopent-2-enoic acid;terephthalic acid?
The canonical SMILES for 4-(4-carboxyphenyl)benzoic acid;naphthalene-2,6-dicarboxylic acid;(E)-4-oxopent-2-enoic acid;terephthalic acid is CC(=O)/C=C/C(=O)O.O=C(O)c1ccc(-c2ccc(C(=O)O)cc2)cc1.O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc2cc(C(=O)O)ccc2c1.
What is the InChIKey of 4-(4-carboxyphenyl)benzoic acid;naphthalene-2,6-dicarboxylic acid;(E)-4-oxopent-2-enoic acid;terephthalic acid?
The InChIKey is WAHUPHFIMRVIGL-NFQZDYBZSA-N. The full InChI is InChI=1S/C14H10O4.C12H8O4.C8H6O4.C5H6O3/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18;13-11(14)9-3-1-7-5-10(12(15)16)4-2-8(7)6-9;9-7(10)5-1-2-6(4-3-5)8(11)12;1-4(6)2-3-5(7)8/h1-8H,(H,15,16)(H,17,18);1-6H,(H,13,14)(H,15,16);1-4H,(H,9,10)(H,11,12);2-3H,1H3,(H,7,8)/b;;;3-2+.
What are the key properties of 4-(4-carboxyphenyl)benzoic acid;naphthalene-2,6-dicarboxylic acid;(E)-4-oxopent-2-enoic acid;terephthalic acid?
4-(4-carboxyphenyl)benzoic acid;naphthalene-2,6-dicarboxylic acid;(E)-4-oxopent-2-enoic acid;terephthalic acid has a molecular weight of 738.65 g/mol, XLogP of 6.29, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxyphenyl)benzoic acid;naphthalene-2,6-dicarboxylic acid;(E)-4-oxopent-2-enoic acid;terephthalic acid is sourced from PubChem (CID 161449325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).