4-[(Z)-1-[6-[[(2E,3E)-2-(aminomethylidene)-4-fluoro-3-methylhexa-3,5-dienoyl]amino]-3-pyridinyl]prop-1-enyl]benzoic acid

C23H22FN3O3 — CID 89184666

IUPAC4-[(Z)-1-[6-[[(2E,3E)-2-(aminomethylidene)-4-fluoro-3-methylhexa-3,5-dienoyl]amino]-3-pyridinyl]prop-1-enyl]benzoic acid
SMILESC=C/C(F)=C(C)\C(=C/N)C(=O)Nc1ccc(/C(=C\C)c2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C23H22FN3O3/c1-4-18(15-6-8-16(9-7-15)23(29)30)17-10-11-21(26-13-17)27-22(28)19(12-25)14(3)20(24)5-2/h4-13H,2,25H2,1,3H3,(H,29,30)(H,26,27,28)/b18-4-,19-12+,20-14+
InChIKeyLOCBPJLDPWAIGB-DKWCSCAASA-N
MW407.45 g/mol
LogP4.44
Rot. Bonds7

About 4-[(Z)-1-[6-[[(2E,3E)-2-(aminomethylidene)-4-fluoro-3-methylhexa-3,5-dienoyl]amino]-3-pyridinyl]prop-1-enyl]benzoic acid

4-[(Z)-1-[6-[[(2E,3E)-2-(aminomethylidene)-4-fluoro-3-methylhexa-3,5-dienoyl]amino]-3-pyridinyl]prop-1-enyl]benzoic acid (PubChem CID 89184666) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is 4-[(Z)-1-[6-[[(2E,3E)-2-(aminomethylidene)-4-fluoro-3-methylhexa-3,5-dienoyl]amino]-3-pyridinyl]prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-1-[6-[[(2E,3E)-2-(aminomethylidene)-4-fluoro-3-methylhexa-3,5-dienoyl]amino]-3-pyridinyl]prop-1-enyl]benzoic acid
PubChem CID89184666
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Name4-[(Z)-1-[6-[[(2E,3E)-2-(aminomethylidene)-4-fluoro-3-methylhexa-3,5-dienoyl]amino]-3-pyridinyl]prop-1-enyl]benzoic acid
SMILESC=C/C(F)=C(C)\C(=C/N)C(=O)Nc1ccc(/C(=C\C)c2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C23H22FN3O3/c1-4-18(15-6-8-16(9-7-15)23(29)30)17-10-11-21(26-13-17)27-22(28)19(12-25)14(3)20(24)5-2/h4-13H,2,25H2,1,3H3,(H,29,30)(H,26,27,28)/b18-4-,19-12+,20-14+
InChIKeyLOCBPJLDPWAIGB-DKWCSCAASA-N
XLogP4.44
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-[6-[[(2E,3E)-2-(aminomethylidene)-4-fluoro-3-methylhexa-3,5-dienoyl]amino]-3-pyridinyl]prop-1-enyl]benzoic acid?
The IUPAC name of 4-[(Z)-1-[6-[[(2E,3E)-2-(aminomethylidene)-4-fluoro-3-methylhexa-3,5-dienoyl]amino]-3-pyridinyl]prop-1-enyl]benzoic acid (CID 89184666) is 4-[(Z)-1-[6-[[(2E,3E)-2-(aminomethylidene)-4-fluoro-3-methylhexa-3,5-dienoyl]amino]-3-pyridinyl]prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-1-[6-[[(2E,3E)-2-(aminomethylidene)-4-fluoro-3-methylhexa-3,5-dienoyl]amino]-3-pyridinyl]prop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(Z)-1-[6-[[(2E,3E)-2-(aminomethylidene)-4-fluoro-3-methylhexa-3,5-dienoyl]amino]-3-pyridinyl]prop-1-enyl]benzoic acid is C=C/C(F)=C(C)\C(=C/N)C(=O)Nc1ccc(/C(=C\C)c2ccc(C(=O)O)cc2)cn1.
What is the InChIKey of 4-[(Z)-1-[6-[[(2E,3E)-2-(aminomethylidene)-4-fluoro-3-methylhexa-3,5-dienoyl]amino]-3-pyridinyl]prop-1-enyl]benzoic acid?
The InChIKey is LOCBPJLDPWAIGB-DKWCSCAASA-N. The full InChI is InChI=1S/C23H22FN3O3/c1-4-18(15-6-8-16(9-7-15)23(29)30)17-10-11-21(26-13-17)27-22(28)19(12-25)14(3)20(24)5-2/h4-13H,2,25H2,1,3H3,(H,29,30)(H,26,27,28)/b18-4-,19-12+,20-14+.
What are the key properties of 4-[(Z)-1-[6-[[(2E,3E)-2-(aminomethylidene)-4-fluoro-3-methylhexa-3,5-dienoyl]amino]-3-pyridinyl]prop-1-enyl]benzoic acid?
4-[(Z)-1-[6-[[(2E,3E)-2-(aminomethylidene)-4-fluoro-3-methylhexa-3,5-dienoyl]amino]-3-pyridinyl]prop-1-enyl]benzoic acid has a molecular weight of 407.45 g/mol, XLogP of 4.44, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-[6-[[(2E,3E)-2-(aminomethylidene)-4-fluoro-3-methylhexa-3,5-dienoyl]amino]-3-pyridinyl]prop-1-enyl]benzoic acid is sourced from PubChem (CID 89184666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).