2-[[3-(2-chlorophenyl)-5-(4-propylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid

C23H24ClNO2 — CID 85336220

IUPAC2-[[3-(2-chlorophenyl)-5-(4-propylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid
SMILESCCCc1ccc(C#CC(=CCN(C)CC(=O)O)c2ccccc2Cl)cc1
InChIInChI=1S/C23H24ClNO2/c1-3-6-18-9-11-19(12-10-18)13-14-20(15-16-25(2)17-23(26)27)21-7-4-5-8-22(21)24/h4-5,7-12,15H,3,6,16-17H2,1-2H3,(H,26,27)
InChIKeyUJACLHZGYAYKTK-UHFFFAOYSA-N
MW381.90 g/mol
LogP4.74
Rot. Bonds7

About 2-[[3-(2-chlorophenyl)-5-(4-propylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid

2-[[3-(2-chlorophenyl)-5-(4-propylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid (PubChem CID 85336220) has the molecular formula C23H24ClNO2 and a molecular weight of 381.90 g/mol. Its IUPAC name is 2-[[3-(2-chlorophenyl)-5-(4-propylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-(2-chlorophenyl)-5-(4-propylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid
PubChem CID85336220
Molecular FormulaC23H24ClNO2
Molecular Weight381.90 g/mol
Exact Mass381.15
IUPAC Name2-[[3-(2-chlorophenyl)-5-(4-propylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid
SMILESCCCc1ccc(C#CC(=CCN(C)CC(=O)O)c2ccccc2Cl)cc1
InChIInChI=1S/C23H24ClNO2/c1-3-6-18-9-11-19(12-10-18)13-14-20(15-16-25(2)17-23(26)27)21-7-4-5-8-22(21)24/h4-5,7-12,15H,3,6,16-17H2,1-2H3,(H,26,27)
InChIKeyUJACLHZGYAYKTK-UHFFFAOYSA-N
XLogP4.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl-[3-phenyl-5-(4-propylphenyl)pent-2-en-4-ynyl]amino]acetic acid
CID 85040478
2-[[5-(4-methoxyphenyl)-3-phenylpent-2-en-4-ynyl]-methylamino]acetic acid
CID 73448058
2-[[(E)-5-(4-methoxyphenyl)-3-phenylpent-2-en-4-ynyl]-methylamino]acetic acid
CID 18517080
2-[methyl-[(E)-5-naphthalen-1-yl-3-phenylpent-2-en-4-ynyl]amino]acetic acid
CID 18517051
2-[methyl-[3-phenyl-5-(4-thiophen-3-ylphenyl)pent-2-en-4-ynyl]amino]acetic acid
CID 85045559
tert-butyl 2-[3-(2-chlorophenyl)pent-2-en-4-ynyl-methylamino]acetate
CID 141035816
1,5-bis(4-propylphenyl)penta-1,4-diyn-3-one
CID 164665534
2-[[3-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid;2-[methyl-[5-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]amino]acetic acid
CID 162092414
2-[[(E)-5-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-3-phenylpent-2-en-4-ynyl]-methylamino]acetamide
CID 143247598
1-(4-phenylbuta-1,3-diynyl)-4-propylbenzene
CID 102100558
1-butyl-4-[2-(2-chlorophenyl)ethynyl]benzene
CID 102218945
2-[[(E)-5-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)pent-2-en-4-ynyl]-methylamino]acetic acid
CID 10109533

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-chlorophenyl)-5-(4-propylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid?
The IUPAC name of 2-[[3-(2-chlorophenyl)-5-(4-propylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid (CID 85336220) is 2-[[3-(2-chlorophenyl)-5-(4-propylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[3-(2-chlorophenyl)-5-(4-propylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[3-(2-chlorophenyl)-5-(4-propylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid is CCCc1ccc(C#CC(=CCN(C)CC(=O)O)c2ccccc2Cl)cc1.
What is the InChIKey of 2-[[3-(2-chlorophenyl)-5-(4-propylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid?
The InChIKey is UJACLHZGYAYKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO2/c1-3-6-18-9-11-19(12-10-18)13-14-20(15-16-25(2)17-23(26)27)21-7-4-5-8-22(21)24/h4-5,7-12,15H,3,6,16-17H2,1-2H3,(H,26,27).
What are the key properties of 2-[[3-(2-chlorophenyl)-5-(4-propylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid?
2-[[3-(2-chlorophenyl)-5-(4-propylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid has a molecular weight of 381.90 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-chlorophenyl)-5-(4-propylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid is sourced from PubChem (CID 85336220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).