(E)-3-[4-(acridin-9-ylamino)phenyl]prop-2-enoic acid

C22H16N2O2 — CID 6434886

IUPAC(E)-3-[4-(acridin-9-ylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIInChI=1S/C22H16N2O2/c25-21(26)14-11-15-9-12-16(13-10-15)23-22-17-5-1-3-7-19(17)24-20-8-4-2-6-18(20)22/h1-14H,(H,23,24)(H,25,26)/b14-11+
InChIKeyLMVFFUJWDFBQPK-SDNWHVSQSA-N
MW340.38 g/mol
LogP5.23
Rot. Bonds4

About (E)-3-[4-(acridin-9-ylamino)phenyl]prop-2-enoic acid

(E)-3-[4-(acridin-9-ylamino)phenyl]prop-2-enoic acid (PubChem CID 6434886) has the molecular formula C22H16N2O2 and a molecular weight of 340.38 g/mol. Its IUPAC name is (E)-3-[4-(acridin-9-ylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(acridin-9-ylamino)phenyl]prop-2-enoic acid
PubChem CID6434886
Molecular FormulaC22H16N2O2
Molecular Weight340.38 g/mol
Exact Mass340.12
IUPAC Name(E)-3-[4-(acridin-9-ylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIInChI=1S/C22H16N2O2/c25-21(26)14-11-15-9-12-16(13-10-15)23-22-17-5-1-3-7-19(17)24-20-8-4-2-6-18(20)22/h1-14H,(H,23,24)(H,25,26)/b14-11+
InChIKeyLMVFFUJWDFBQPK-SDNWHVSQSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(acridin-9-ylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(acridin-9-ylamino)phenyl]prop-2-enoic acid (CID 6434886) is (E)-3-[4-(acridin-9-ylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(acridin-9-ylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(acridin-9-ylamino)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Nc2c3ccccc3nc3ccccc23)cc1.
What is the InChIKey of (E)-3-[4-(acridin-9-ylamino)phenyl]prop-2-enoic acid?
The InChIKey is LMVFFUJWDFBQPK-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H16N2O2/c25-21(26)14-11-15-9-12-16(13-10-15)23-22-17-5-1-3-7-19(17)24-20-8-4-2-6-18(20)22/h1-14H,(H,23,24)(H,25,26)/b14-11+.
What are the key properties of (E)-3-[4-(acridin-9-ylamino)phenyl]prop-2-enoic acid?
(E)-3-[4-(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-[4-(acridin-9-ylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 6434886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).