(E)-3-[4-(azocan-1-yl)-3-chlorophenyl]prop-2-enoic acid

C16H20ClNO2 — CID 81155154

IUPAC(E)-3-[4-(azocan-1-yl)-3-chlorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(N2CCCCCCC2)c(Cl)c1
InChIInChI=1S/C16H20ClNO2/c17-14-12-13(7-9-16(19)20)6-8-15(14)18-10-4-2-1-3-5-11-18/h6-9,12H,1-5,10-11H2,(H,19,20)/b9-7+
InChIKeyZFTSQRKABOVBOM-VQHVLOKHSA-N
MW293.79 g/mol
LogP4.21
Rot. Bonds3

About (E)-3-[4-(azocan-1-yl)-3-chlorophenyl]prop-2-enoic acid

(E)-3-[4-(azocan-1-yl)-3-chlorophenyl]prop-2-enoic acid (PubChem CID 81155154) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is (E)-3-[4-(azocan-1-yl)-3-chlorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(azocan-1-yl)-3-chlorophenyl]prop-2-enoic acid
PubChem CID81155154
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Name(E)-3-[4-(azocan-1-yl)-3-chlorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(N2CCCCCCC2)c(Cl)c1
InChIInChI=1S/C16H20ClNO2/c17-14-12-13(7-9-16(19)20)6-8-15(14)18-10-4-2-1-3-5-11-18/h6-9,12H,1-5,10-11H2,(H,19,20)/b9-7+
InChIKeyZFTSQRKABOVBOM-VQHVLOKHSA-N
XLogP4.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3-chloro-4-piperidin-1-ylphenyl)prop-2-enamide
CID 170877762
3-[4-(azocan-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 76936137
(E)-3-[4-(azepan-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 55039965
(E)-3-[3-chloro-4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]prop-2-enoic acid
CID 114411472
(E)-3-[3-chloro-4-(4-ethoxypiperidin-1-yl)phenyl]prop-2-enoic acid
CID 81151833
(E)-3-[3-chloro-4-(3-ethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 113418200
4-(azocan-1-yl)-3-chlorobenzoic acid
CID 63088316
(E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 18363088
3-chloro-4-piperidin-1-ylbenzoic acid
CID 18956231
(E)-3-[3-chloro-4-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid
CID 81154815
3-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 76936194
(E)-3-[2-(azocan-1-yl)phenyl]prop-2-enoic acid
CID 29019087

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(azocan-1-yl)-3-chlorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(azocan-1-yl)-3-chlorophenyl]prop-2-enoic acid (CID 81155154) is (E)-3-[4-(azocan-1-yl)-3-chlorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(azocan-1-yl)-3-chlorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(azocan-1-yl)-3-chlorophenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(N2CCCCCCC2)c(Cl)c1.
What is the InChIKey of (E)-3-[4-(azocan-1-yl)-3-chlorophenyl]prop-2-enoic acid?
The InChIKey is ZFTSQRKABOVBOM-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H20ClNO2/c17-14-12-13(7-9-16(19)20)6-8-15(14)18-10-4-2-1-3-5-11-18/h6-9,12H,1-5,10-11H2,(H,19,20)/b9-7+.
What are the key properties of (E)-3-[4-(azocan-1-yl)-3-chlorophenyl]prop-2-enoic acid?
(E)-3-[4-(azocan-1-yl)-3-chlorophenyl]prop-2-enoic acid has a molecular weight of 293.79 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(azocan-1-yl)-3-chlorophenyl]prop-2-enoic acid is sourced from PubChem (CID 81155154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).