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

C22H16N2O2 — CID 90679762

IUPAC(Z)-3-[3-(acridin-9-ylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C\c1cccc(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C22H16N2O2/c25-21(26)13-12-15-6-5-7-16(14-15)23-22-17-8-1-3-10-19(17)24-20-11-4-2-9-18(20)22/h1-14H,(H,23,24)(H,25,26)/b13-12-
InChIKeyDBFNPQYMRDEKPT-SEYXRHQNSA-N
MW340.38 g/mol
LogP5.23
Rot. Bonds4

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

(Z)-3-[3-(acridin-9-ylamino)phenyl]prop-2-enoic acid (PubChem CID 90679762) has the molecular formula C22H16N2O2 and a molecular weight of 340.38 g/mol. Its IUPAC name is (Z)-3-[3-(acridin-9-ylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[3-(acridin-9-ylamino)phenyl]prop-2-enoic acid
PubChem CID90679762
Molecular FormulaC22H16N2O2
Molecular Weight340.38 g/mol
Exact Mass340.12
IUPAC Name(Z)-3-[3-(acridin-9-ylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C\c1cccc(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C22H16N2O2/c25-21(26)13-12-15-6-5-7-16(14-15)23-22-17-8-1-3-10-19(17)24-20-11-4-2-9-18(20)22/h1-14H,(H,23,24)(H,25,26)/b13-12-
InChIKeyDBFNPQYMRDEKPT-SEYXRHQNSA-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

(E)-1-[4-(acridin-9-ylamino)phenyl]-3-(3-chlorophenyl)prop-2-en-1-one
CID 70697461
3-(acridin-9-ylamino)-N-[2-[[3-(acridin-9-ylamino)benzoyl]amino]ethyl]benzamide
CID 5088765
4-(acridin-9-ylamino)benzaldehyde
CID 125465000
1-[4-(acridin-9-ylamino)phenyl]-3-phenylurea;hydron;chloride
CID 50987018
(E)-3-[3-(sulfamoylamino)phenyl]prop-2-enoic acid
CID 114959003
(E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340518
(E)-3-[3-(2-hydroxyethylamino)phenyl]prop-2-enoic acid
CID 143268431
N-[3-(trifluoromethyl)phenyl]acridin-9-amine
CID 2790705
(Z)-3-[3-[[3-[3-[(E)-2-carboxyethenyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoic acid
CID 99886164
N-[3-(acridin-9-ylamino)-5-hydroxyphenyl]acetamide
CID 18962360
3-[3-(pyridine-4-carbonylamino)phenyl]prop-2-enoic acid
CID 76907802
(Z)-3-phenylprop-2-enoic acid
CID 5372954

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-(acridin-9-ylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[3-(acridin-9-ylamino)phenyl]prop-2-enoic acid (CID 90679762) is (Z)-3-[3-(acridin-9-ylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[3-(acridin-9-ylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[3-(acridin-9-ylamino)phenyl]prop-2-enoic acid is O=C(O)/C=C\c1cccc(Nc2c3ccccc3nc3ccccc23)c1.
What is the InChIKey of (Z)-3-[3-(acridin-9-ylamino)phenyl]prop-2-enoic acid?
The InChIKey is DBFNPQYMRDEKPT-SEYXRHQNSA-N. The full InChI is InChI=1S/C22H16N2O2/c25-21(26)13-12-15-6-5-7-16(14-15)23-22-17-8-1-3-10-19(17)24-20-11-4-2-9-18(20)22/h1-14H,(H,23,24)(H,25,26)/b13-12-.
What are the key properties of (Z)-3-[3-(acridin-9-ylamino)phenyl]prop-2-enoic acid?
(Z)-3-[3-(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 (Z)-3-[3-(acridin-9-ylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 90679762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).