5-(1-phenylbut-3-en-2-yloxycarbonyl)benzene-1,3-dicarboxylic acid

C19H16O6 — CID 22594836

IUPAC5-(1-phenylbut-3-en-2-yloxycarbonyl)benzene-1,3-dicarboxylic acid
SMILESC=CC(Cc1ccccc1)OC(=O)c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C19H16O6/c1-2-16(8-12-6-4-3-5-7-12)25-19(24)15-10-13(17(20)21)9-14(11-15)18(22)23/h2-7,9-11,16H,1,8H2,(H,20,21)(H,22,23)
InChIKeyHRNXUKVPLLNLOV-UHFFFAOYSA-N
MW340.33 g/mol
LogP3.04
Rot. Bonds7

About 5-(1-phenylbut-3-en-2-yloxycarbonyl)benzene-1,3-dicarboxylic acid

5-(1-phenylbut-3-en-2-yloxycarbonyl)benzene-1,3-dicarboxylic acid (PubChem CID 22594836) has the molecular formula C19H16O6 and a molecular weight of 340.33 g/mol. Its IUPAC name is 5-(1-phenylbut-3-en-2-yloxycarbonyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(1-phenylbut-3-en-2-yloxycarbonyl)benzene-1,3-dicarboxylic acid
PubChem CID22594836
Molecular FormulaC19H16O6
Molecular Weight340.33 g/mol
Exact Mass340.09
IUPAC Name5-(1-phenylbut-3-en-2-yloxycarbonyl)benzene-1,3-dicarboxylic acid
SMILESC=CC(Cc1ccccc1)OC(=O)c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C19H16O6/c1-2-16(8-12-6-4-3-5-7-12)25-19(24)15-10-13(17(20)21)9-14(11-15)18(22)23/h2-7,9-11,16H,1,8H2,(H,20,21)(H,22,23)
InChIKeyHRNXUKVPLLNLOV-UHFFFAOYSA-N
XLogP3.04
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxypent-1-en-3-yl benzoate
CID 14375637
1-phenylbut-3-en-2-yl 2-[2-(4-methylphenyl)ethynyl]benzoate
CID 139261789
(6-oxo-6-phenylhex-1-en-3-yl) benzoate
CID 132598620
[(2R)-2,4-dibenzoyloxyhex-5-enyl] benzoate
CID 139697958
(2S,3S)-2-benzyl-3-methylpent-4-enoic acid
CID 101105346
5-phenylpent-1-en-3-yl 2-iodoacetate
CID 132521058
dodeca-1,7,11-trien-3-yl benzoate
CID 154146161
2-benzylbut-3-enoic acid;hydrochloride
CID 67865734
5-phenylpent-1-en-3-yl 2-bromopropanoate
CID 139257461
[(2S)-1-hydroxy-3-phenylpropan-2-yl] benzoate
CID 71568607
1,4-diphenylbut-3-yn-2-yl 3,5-bis(trifluoromethyl)benzoate
CID 164665766
2-benzylbut-3-enoyl chloride
CID 11287032

Frequently Asked Questions

What is the IUPAC name of 5-(1-phenylbut-3-en-2-yloxycarbonyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(1-phenylbut-3-en-2-yloxycarbonyl)benzene-1,3-dicarboxylic acid (CID 22594836) is 5-(1-phenylbut-3-en-2-yloxycarbonyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(1-phenylbut-3-en-2-yloxycarbonyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(1-phenylbut-3-en-2-yloxycarbonyl)benzene-1,3-dicarboxylic acid is C=CC(Cc1ccccc1)OC(=O)c1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-(1-phenylbut-3-en-2-yloxycarbonyl)benzene-1,3-dicarboxylic acid?
The InChIKey is HRNXUKVPLLNLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O6/c1-2-16(8-12-6-4-3-5-7-12)25-19(24)15-10-13(17(20)21)9-14(11-15)18(22)23/h2-7,9-11,16H,1,8H2,(H,20,21)(H,22,23).
What are the key properties of 5-(1-phenylbut-3-en-2-yloxycarbonyl)benzene-1,3-dicarboxylic acid?
5-(1-phenylbut-3-en-2-yloxycarbonyl)benzene-1,3-dicarboxylic acid has a molecular weight of 340.33 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-phenylbut-3-en-2-yloxycarbonyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 22594836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).