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

C15H19NO2 — CID 82294747

IUPAC(2E)-2-[3-[4-(dimethylamino)phenyl]cyclopentylidene]acetic acid
SMILESCN(C)c1ccc(C2CC/C(=C\C(=O)O)C2)cc1
InChIInChI=1S/C15H19NO2/c1-16(2)14-7-5-12(6-8-14)13-4-3-11(9-13)10-15(17)18/h5-8,10,13H,3-4,9H2,1-2H3,(H,17,18)/b11-10+
InChIKeyVMSSOQNQUKUTJW-ZHACJKMWSA-N
MW245.32 g/mol
LogP3.03
Rot. Bonds3

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

(2E)-2-[3-[4-(dimethylamino)phenyl]cyclopentylidene]acetic acid (PubChem CID 82294747) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is (2E)-2-[3-[4-(dimethylamino)phenyl]cyclopentylidene]acetic acid.

Molecular Properties

Compound Name(2E)-2-[3-[4-(dimethylamino)phenyl]cyclopentylidene]acetic acid
PubChem CID82294747
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name(2E)-2-[3-[4-(dimethylamino)phenyl]cyclopentylidene]acetic acid
SMILESCN(C)c1ccc(C2CC/C(=C\C(=O)O)C2)cc1
InChIInChI=1S/C15H19NO2/c1-16(2)14-7-5-12(6-8-14)13-4-3-11(9-13)10-15(17)18/h5-8,10,13H,3-4,9H2,1-2H3,(H,17,18)/b11-10+
InChIKeyVMSSOQNQUKUTJW-ZHACJKMWSA-N
XLogP3.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[3-[4-(dimethylamino)phenyl]cyclopentylidene]acetic acid?
The IUPAC name of (2E)-2-[3-[4-(dimethylamino)phenyl]cyclopentylidene]acetic acid (CID 82294747) is (2E)-2-[3-[4-(dimethylamino)phenyl]cyclopentylidene]acetic acid.
What is the SMILES notation for (2E)-2-[3-[4-(dimethylamino)phenyl]cyclopentylidene]acetic acid?
The canonical SMILES for (2E)-2-[3-[4-(dimethylamino)phenyl]cyclopentylidene]acetic acid is CN(C)c1ccc(C2CC/C(=C\C(=O)O)C2)cc1.
What is the InChIKey of (2E)-2-[3-[4-(dimethylamino)phenyl]cyclopentylidene]acetic acid?
The InChIKey is VMSSOQNQUKUTJW-ZHACJKMWSA-N. The full InChI is InChI=1S/C15H19NO2/c1-16(2)14-7-5-12(6-8-14)13-4-3-11(9-13)10-15(17)18/h5-8,10,13H,3-4,9H2,1-2H3,(H,17,18)/b11-10+.
What are the key properties of (2E)-2-[3-[4-(dimethylamino)phenyl]cyclopentylidene]acetic acid?
(2E)-2-[3-[4-(dimethylamino)phenyl]cyclopentylidene]acetic acid has a molecular weight of 245.32 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[3-[4-(dimethylamino)phenyl]cyclopentylidene]acetic acid is sourced from PubChem (CID 82294747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).