(2E)-2-[(3S)-3-[4-(benzhydrylideneamino)phenyl]cyclopentylidene]acetic acid

C26H23NO2 — CID 87539803

IUPAC(2E)-2-[(3S)-3-[4-(benzhydrylideneamino)phenyl]cyclopentylidene]acetic acid
SMILESO=C(O)/C=C1\CC[C@H](c2ccc(N=C(c3ccccc3)c3ccccc3)cc2)C1
InChIInChI=1S/C26H23NO2/c28-25(29)18-19-11-12-23(17-19)20-13-15-24(16-14-20)27-26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,13-16,18,23H,11-12,17H2,(H,28,29)/b19-18+/t23-/m0/s1
InChIKeyPZFCXYHCLPELMX-AWXSUDRSSA-N
MW381.48 g/mol
LogP6.13
Rot. Bonds5

About (2E)-2-[(3S)-3-[4-(benzhydrylideneamino)phenyl]cyclopentylidene]acetic acid

(2E)-2-[(3S)-3-[4-(benzhydrylideneamino)phenyl]cyclopentylidene]acetic acid (PubChem CID 87539803) has the molecular formula C26H23NO2 and a molecular weight of 381.48 g/mol. Its IUPAC name is (2E)-2-[(3S)-3-[4-(benzhydrylideneamino)phenyl]cyclopentylidene]acetic acid.

Molecular Properties

Compound Name(2E)-2-[(3S)-3-[4-(benzhydrylideneamino)phenyl]cyclopentylidene]acetic acid
PubChem CID87539803
Molecular FormulaC26H23NO2
Molecular Weight381.48 g/mol
Exact Mass381.17
IUPAC Name(2E)-2-[(3S)-3-[4-(benzhydrylideneamino)phenyl]cyclopentylidene]acetic acid
SMILESO=C(O)/C=C1\CC[C@H](c2ccc(N=C(c3ccccc3)c3ccccc3)cc2)C1
InChIInChI=1S/C26H23NO2/c28-25(29)18-19-11-12-23(17-19)20-13-15-24(16-14-20)27-26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,13-16,18,23H,11-12,17H2,(H,28,29)/b19-18+/t23-/m0/s1
InChIKeyPZFCXYHCLPELMX-AWXSUDRSSA-N
XLogP6.13
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 56.13
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'}

Analyze (2E)-2-[(3S)-3-[4-(benzhydrylideneamino)phenyl]cyclopentylidene]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3S)-3-[4-(benzhydrylideneamino)phenyl]cyclopentylidene]acetic acid?
The IUPAC name of (2E)-2-[(3S)-3-[4-(benzhydrylideneamino)phenyl]cyclopentylidene]acetic acid (CID 87539803) is (2E)-2-[(3S)-3-[4-(benzhydrylideneamino)phenyl]cyclopentylidene]acetic acid.
What is the SMILES notation for (2E)-2-[(3S)-3-[4-(benzhydrylideneamino)phenyl]cyclopentylidene]acetic acid?
The canonical SMILES for (2E)-2-[(3S)-3-[4-(benzhydrylideneamino)phenyl]cyclopentylidene]acetic acid is O=C(O)/C=C1\CC[C@H](c2ccc(N=C(c3ccccc3)c3ccccc3)cc2)C1.
What is the InChIKey of (2E)-2-[(3S)-3-[4-(benzhydrylideneamino)phenyl]cyclopentylidene]acetic acid?
The InChIKey is PZFCXYHCLPELMX-AWXSUDRSSA-N. The full InChI is InChI=1S/C26H23NO2/c28-25(29)18-19-11-12-23(17-19)20-13-15-24(16-14-20)27-26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,13-16,18,23H,11-12,17H2,(H,28,29)/b19-18+/t23-/m0/s1.
What are the key properties of (2E)-2-[(3S)-3-[4-(benzhydrylideneamino)phenyl]cyclopentylidene]acetic acid?
(2E)-2-[(3S)-3-[4-(benzhydrylideneamino)phenyl]cyclopentylidene]acetic acid has a molecular weight of 381.48 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3S)-3-[4-(benzhydrylideneamino)phenyl]cyclopentylidene]acetic acid is sourced from PubChem (CID 87539803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).