(E)-3-[4-[(4-methylacridin-9-yl)amino]phenyl]prop-2-enoic acid

C23H18N2O2 — CID 90673836

IUPAC(E)-3-[4-[(4-methylacridin-9-yl)amino]phenyl]prop-2-enoic acid
SMILESCc1cccc2c(Nc3ccc(/C=C/C(=O)O)cc3)c3ccccc3nc12
InChIInChI=1S/C23H18N2O2/c1-15-5-4-7-19-22(15)25-20-8-3-2-6-18(20)23(19)24-17-12-9-16(10-13-17)11-14-21(26)27/h2-14H,1H3,(H,24,25)(H,26,27)/b14-11+
InChIKeyJDCJCWRLUVQROK-SDNWHVSQSA-N
MW354.41 g/mol
LogP5.54
Rot. Bonds4

About (E)-3-[4-[(4-methylacridin-9-yl)amino]phenyl]prop-2-enoic acid

(E)-3-[4-[(4-methylacridin-9-yl)amino]phenyl]prop-2-enoic acid (PubChem CID 90673836) has the molecular formula C23H18N2O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is (E)-3-[4-[(4-methylacridin-9-yl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(4-methylacridin-9-yl)amino]phenyl]prop-2-enoic acid
PubChem CID90673836
Molecular FormulaC23H18N2O2
Molecular Weight354.41 g/mol
Exact Mass354.14
IUPAC Name(E)-3-[4-[(4-methylacridin-9-yl)amino]phenyl]prop-2-enoic acid
SMILESCc1cccc2c(Nc3ccc(/C=C/C(=O)O)cc3)c3ccccc3nc12
InChIInChI=1S/C23H18N2O2/c1-15-5-4-7-19-22(15)25-20-8-3-2-6-18(20)23(19)24-17-12-9-16(10-13-17)11-14-21(26)27/h2-14H,1H3,(H,24,25)(H,26,27)/b14-11+
InChIKeyJDCJCWRLUVQROK-SDNWHVSQSA-N
XLogP5.54
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.41
LogP ≤ 55.54
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-[(4-methylacridin-9-yl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(4-methylacridin-9-yl)amino]phenyl]prop-2-enoic acid (CID 90673836) is (E)-3-[4-[(4-methylacridin-9-yl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(4-methylacridin-9-yl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(4-methylacridin-9-yl)amino]phenyl]prop-2-enoic acid is Cc1cccc2c(Nc3ccc(/C=C/C(=O)O)cc3)c3ccccc3nc12.
What is the InChIKey of (E)-3-[4-[(4-methylacridin-9-yl)amino]phenyl]prop-2-enoic acid?
The InChIKey is JDCJCWRLUVQROK-SDNWHVSQSA-N. The full InChI is InChI=1S/C23H18N2O2/c1-15-5-4-7-19-22(15)25-20-8-3-2-6-18(20)23(19)24-17-12-9-16(10-13-17)11-14-21(26)27/h2-14H,1H3,(H,24,25)(H,26,27)/b14-11+.
What are the key properties of (E)-3-[4-[(4-methylacridin-9-yl)amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[(4-methylacridin-9-yl)amino]phenyl]prop-2-enoic acid has a molecular weight of 354.41 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(4-methylacridin-9-yl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 90673836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).