(E)-3-[2-(acridin-9-ylamino)phenyl]prop-2-enoic acid

C22H16N2O2 — CID 6440246

IUPAC(E)-3-[2-(acridin-9-ylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1Nc1c2ccccc2nc2ccccc12
InChIInChI=1S/C22H16N2O2/c25-21(26)14-13-15-7-1-4-10-18(15)24-22-16-8-2-5-11-19(16)23-20-12-6-3-9-17(20)22/h1-14H,(H,23,24)(H,25,26)/b14-13+
InChIKeyZZQKIPRBBJSMCG-BUHFOSPRSA-N
MW340.38 g/mol
LogP5.23
Rot. Bonds4

About (E)-3-[2-(acridin-9-ylamino)phenyl]prop-2-enoic acid

(E)-3-[2-(acridin-9-ylamino)phenyl]prop-2-enoic acid (PubChem CID 6440246) has the molecular formula C22H16N2O2 and a molecular weight of 340.38 g/mol. Its IUPAC name is (E)-3-[2-(acridin-9-ylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(acridin-9-ylamino)phenyl]prop-2-enoic acid
PubChem CID6440246
Molecular FormulaC22H16N2O2
Molecular Weight340.38 g/mol
Exact Mass340.12
IUPAC Name(E)-3-[2-(acridin-9-ylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1Nc1c2ccccc2nc2ccccc12
InChIInChI=1S/C22H16N2O2/c25-21(26)14-13-15-7-1-4-10-18(15)24-22-16-8-2-5-11-19(16)23-20-12-6-3-9-17(20)22/h1-14H,(H,23,24)(H,25,26)/b14-13+
InChIKeyZZQKIPRBBJSMCG-BUHFOSPRSA-N
XLogP5.23
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.38
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9-Aminoacridine hydrochloride monohydrate
CID 2723598
Acetanilide, 4'-(9-acridinylamino)-
CID 47508
9-Acridinamine, N-(phenylmethyl)-
CID 149800
N-Phenyl-9-acridinamine
CID 18757
3-(2-Quinolinyl)-2-propenoic acid
CID 712919
Acetophenone, 4'-(9-acridinylamino)-
CID 51972
4-(9-Acridinylamino)aniline
CID 42803
Acetanilide, 3'-(9-acridinylamino)-
CID 42804
9-(4-Methylanilino)-acridine
CID 51971
3-(9-Acridinylamino)benzoic acid
CID 149241
1-Propanol, 3-(9-acridinylamino)-
CID 150655
3,6-Diacetamidoacridine
CID 85070

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(acridin-9-ylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(acridin-9-ylamino)phenyl]prop-2-enoic acid (CID 6440246) is (E)-3-[2-(acridin-9-ylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(acridin-9-ylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(acridin-9-ylamino)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccccc1Nc1c2ccccc2nc2ccccc12.
What is the InChIKey of (E)-3-[2-(acridin-9-ylamino)phenyl]prop-2-enoic acid?
The InChIKey is ZZQKIPRBBJSMCG-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H16N2O2/c25-21(26)14-13-15-7-1-4-10-18(15)24-22-16-8-2-5-11-19(16)23-20-12-6-3-9-17(20)22/h1-14H,(H,23,24)(H,25,26)/b14-13+.
What are the key properties of (E)-3-[2-(acridin-9-ylamino)phenyl]prop-2-enoic acid?
(E)-3-[2-(acridin-9-ylamino)phenyl]prop-2-enoic acid has a molecular weight of 340.38 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(acridin-9-ylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 6440246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).