3-[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]prop-2-enoic acid

C24H17NO2 — CID 4024879

IUPAC3-[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(/N=C/c2ccc(C#Cc3ccccc3)cc2)cc1
InChIInChI=1S/C24H17NO2/c26-24(27)17-14-21-12-15-23(16-13-21)25-18-22-10-8-20(9-11-22)7-6-19-4-2-1-3-5-19/h1-5,8-18H,(H,26,27)/b17-14?,25-18+
InChIKeyMMLGBCVGFAPKRB-QOUMAXJPSA-N
MW351.41 g/mol
LogP4.93
Rot. Bonds4

About 3-[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]prop-2-enoic acid

3-[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]prop-2-enoic acid (PubChem CID 4024879) has the molecular formula C24H17NO2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]prop-2-enoic acid
PubChem CID4024879
Molecular FormulaC24H17NO2
Molecular Weight351.41 g/mol
Exact Mass351.13
IUPAC Name3-[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(/N=C/c2ccc(C#Cc3ccccc3)cc2)cc1
InChIInChI=1S/C24H17NO2/c26-24(27)17-14-21-12-15-23(16-13-21)25-18-22-10-8-20(9-11-22)7-6-19-4-2-1-3-5-19/h1-5,8-18H,(H,26,27)/b17-14?,25-18+
InChIKeyMMLGBCVGFAPKRB-QOUMAXJPSA-N
XLogP4.93
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]prop-2-enoic acid (CID 4024879) is 3-[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(/N=C/c2ccc(C#Cc3ccccc3)cc2)cc1.
What is the InChIKey of 3-[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]prop-2-enoic acid?
The InChIKey is MMLGBCVGFAPKRB-QOUMAXJPSA-N. The full InChI is InChI=1S/C24H17NO2/c26-24(27)17-14-21-12-15-23(16-13-21)25-18-22-10-8-20(9-11-22)7-6-19-4-2-1-3-5-19/h1-5,8-18H,(H,26,27)/b17-14?,25-18+.
What are the key properties of 3-[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]prop-2-enoic acid?
3-[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]prop-2-enoic acid has a molecular weight of 351.41 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 4024879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).