5-[4-(4-carbamimidoylphenoxy)carbonylphenyl]penta-2,4-dienoic acid

C19H16N2O4 — CID 152782055

IUPAC5-[4-(4-carbamimidoylphenoxy)carbonylphenyl]penta-2,4-dienoic acid
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(C=CC=CC(=O)O)cc2)cc1
InChIInChI=1S/C19H16N2O4/c20-18(21)14-9-11-16(12-10-14)25-19(24)15-7-5-13(6-8-15)3-1-2-4-17(22)23/h1-12H,(H3,20,21)(H,22,23)
InChIKeyRXBRYLDKNJHWQW-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.84
Rot. Bonds6

About 5-[4-(4-carbamimidoylphenoxy)carbonylphenyl]penta-2,4-dienoic acid

5-[4-(4-carbamimidoylphenoxy)carbonylphenyl]penta-2,4-dienoic acid (PubChem CID 152782055) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 5-[4-(4-carbamimidoylphenoxy)carbonylphenyl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name5-[4-(4-carbamimidoylphenoxy)carbonylphenyl]penta-2,4-dienoic acid
PubChem CID152782055
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name5-[4-(4-carbamimidoylphenoxy)carbonylphenyl]penta-2,4-dienoic acid
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(C=CC=CC(=O)O)cc2)cc1
InChIInChI=1S/C19H16N2O4/c20-18(21)14-9-11-16(12-10-14)25-19(24)15-7-5-13(6-8-15)3-1-2-4-17(22)23/h1-12H,(H3,20,21)(H,22,23)
InChIKeyRXBRYLDKNJHWQW-UHFFFAOYSA-N
XLogP2.84
TPSA113.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-(4-carbamimidoylphenyl)prop-2-enoic acid
CID 54071755
(4-carbamimidoylphenyl) (E)-3-phenylprop-2-enoate
CID 6438970
(4-carbamimidoylphenyl) 4-methoxybenzoate;hydrochloride
CID 138961462
3-[4-(4-aminobenzoyl)oxyphenyl]prop-2-enoic acid
CID 126495558
(4-carbamimidoylphenyl) benzoate;2,2,2-trifluoroacetic acid
CID 167762216
[4-[(E)-3-amino-3-iminoprop-1-enyl]phenyl] 4-[ethyl(prop-2-enyl)carbamoyl]benzoate
CID 21130029
(4-carbamimidoylphenyl) 4-[3-(N-ethoxycarbonylanilino)-2-methyl-3-oxoprop-1-enyl]benzoate
CID 67766984
(6-carbamimidoylnaphthalen-2-yl) 4-aminobenzoate
CID 13176884
3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 91006163
(E)-3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 11568339
3-[4-(3,4-dimethoxybenzoyl)oxyphenyl]prop-2-enoic acid
CID 70242776
(E)-3-[4-(4-propoxybenzoyl)oxyphenyl]prop-2-enoic acid
CID 70287958

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-carbamimidoylphenoxy)carbonylphenyl]penta-2,4-dienoic acid?
The IUPAC name of 5-[4-(4-carbamimidoylphenoxy)carbonylphenyl]penta-2,4-dienoic acid (CID 152782055) is 5-[4-(4-carbamimidoylphenoxy)carbonylphenyl]penta-2,4-dienoic acid.
What is the SMILES notation for 5-[4-(4-carbamimidoylphenoxy)carbonylphenyl]penta-2,4-dienoic acid?
The canonical SMILES for 5-[4-(4-carbamimidoylphenoxy)carbonylphenyl]penta-2,4-dienoic acid is [H]/N=C(\N)c1ccc(OC(=O)c2ccc(C=CC=CC(=O)O)cc2)cc1.
What is the InChIKey of 5-[4-(4-carbamimidoylphenoxy)carbonylphenyl]penta-2,4-dienoic acid?
The InChIKey is RXBRYLDKNJHWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c20-18(21)14-9-11-16(12-10-14)25-19(24)15-7-5-13(6-8-15)3-1-2-4-17(22)23/h1-12H,(H3,20,21)(H,22,23).
What are the key properties of 5-[4-(4-carbamimidoylphenoxy)carbonylphenyl]penta-2,4-dienoic acid?
5-[4-(4-carbamimidoylphenoxy)carbonylphenyl]penta-2,4-dienoic acid has a molecular weight of 336.35 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-carbamimidoylphenoxy)carbonylphenyl]penta-2,4-dienoic acid is sourced from PubChem (CID 152782055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).