2-[2-(2-chloroethoxy)ethoxy]ethyl 2-[(4-ethynylbenzoyl)amino]-3-phenylpropanoate

C24H26ClNO5 — CID 102006238

IUPAC2-[2-(2-chloroethoxy)ethoxy]ethyl 2-[(4-ethynylbenzoyl)amino]-3-phenylpropanoate
SMILESC#Cc1ccc(C(=O)NC(Cc2ccccc2)C(=O)OCCOCCOCCCl)cc1
InChIInChI=1S/C24H26ClNO5/c1-2-19-8-10-21(11-9-19)23(27)26-22(18-20-6-4-3-5-7-20)24(28)31-17-16-30-15-14-29-13-12-25/h1,3-11,22H,12-18H2,(H,26,27)
InChIKeyXZRQFZSCGZIKLU-UHFFFAOYSA-N
MW443.93 g/mol
LogP2.82
Rot. Bonds13

About 2-[2-(2-chloroethoxy)ethoxy]ethyl 2-[(4-ethynylbenzoyl)amino]-3-phenylpropanoate

2-[2-(2-chloroethoxy)ethoxy]ethyl 2-[(4-ethynylbenzoyl)amino]-3-phenylpropanoate (PubChem CID 102006238) has the molecular formula C24H26ClNO5 and a molecular weight of 443.93 g/mol. Its IUPAC name is 2-[2-(2-chloroethoxy)ethoxy]ethyl 2-[(4-ethynylbenzoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Name2-[2-(2-chloroethoxy)ethoxy]ethyl 2-[(4-ethynylbenzoyl)amino]-3-phenylpropanoate
PubChem CID102006238
Molecular FormulaC24H26ClNO5
Molecular Weight443.93 g/mol
Exact Mass443.15
IUPAC Name2-[2-(2-chloroethoxy)ethoxy]ethyl 2-[(4-ethynylbenzoyl)amino]-3-phenylpropanoate
SMILESC#Cc1ccc(C(=O)NC(Cc2ccccc2)C(=O)OCCOCCOCCCl)cc1
InChIInChI=1S/C24H26ClNO5/c1-2-19-8-10-21(11-9-19)23(27)26-22(18-20-6-4-3-5-7-20)24(28)31-17-16-30-15-14-29-13-12-25/h1,3-11,22H,12-18H2,(H,26,27)
InChIKeyXZRQFZSCGZIKLU-UHFFFAOYSA-N
XLogP2.82
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]benzoate
CID 17178335
hexyl 2-benzamido-3-phenylpropanoate
CID 569464
phenacyl (2S)-2-[(4-chlorobenzoyl)amino]-3-phenylpropanoate
CID 40796590
1-N,4-N-bis[1-amino-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]benzene-1,4-dicarboxamide
CID 102065474
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
N-[(2R)-1-amino-3-phenyl-1-sulfanylidenepropan-2-yl]benzamide
CID 125464831
N-[(2S)-1-amino-3-phenyl-1-sulfanylidenepropan-2-yl]benzamide
CID 125464830
benzyl (2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 177492417
[2-(ethylamino)-2-oxoethyl] (2R)-2-benzamido-3-phenylpropanoate
CID 2582560
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate
CID 9491599
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-benzamido-3-phenylpropanoate
CID 3372467
N-(1-chloro-2-phenylethyl)-4-(2-phenylethynyl)benzamide
CID 68723730

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloroethoxy)ethoxy]ethyl 2-[(4-ethynylbenzoyl)amino]-3-phenylpropanoate?
The IUPAC name of 2-[2-(2-chloroethoxy)ethoxy]ethyl 2-[(4-ethynylbenzoyl)amino]-3-phenylpropanoate (CID 102006238) is 2-[2-(2-chloroethoxy)ethoxy]ethyl 2-[(4-ethynylbenzoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for 2-[2-(2-chloroethoxy)ethoxy]ethyl 2-[(4-ethynylbenzoyl)amino]-3-phenylpropanoate?
The canonical SMILES for 2-[2-(2-chloroethoxy)ethoxy]ethyl 2-[(4-ethynylbenzoyl)amino]-3-phenylpropanoate is C#Cc1ccc(C(=O)NC(Cc2ccccc2)C(=O)OCCOCCOCCCl)cc1.
What is the InChIKey of 2-[2-(2-chloroethoxy)ethoxy]ethyl 2-[(4-ethynylbenzoyl)amino]-3-phenylpropanoate?
The InChIKey is XZRQFZSCGZIKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO5/c1-2-19-8-10-21(11-9-19)23(27)26-22(18-20-6-4-3-5-7-20)24(28)31-17-16-30-15-14-29-13-12-25/h1,3-11,22H,12-18H2,(H,26,27).
What are the key properties of 2-[2-(2-chloroethoxy)ethoxy]ethyl 2-[(4-ethynylbenzoyl)amino]-3-phenylpropanoate?
2-[2-(2-chloroethoxy)ethoxy]ethyl 2-[(4-ethynylbenzoyl)amino]-3-phenylpropanoate has a molecular weight of 443.93 g/mol, XLogP of 2.82, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloroethoxy)ethoxy]ethyl 2-[(4-ethynylbenzoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 102006238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).