ethyl 3-chloro-4-(6-phenylhex-1-ynyl)benzoate

C21H21ClO2 — CID 90388822

IUPACethyl 3-chloro-4-(6-phenylhex-1-ynyl)benzoate
SMILESCCOC(=O)c1ccc(C#CCCCCc2ccccc2)c(Cl)c1
InChIInChI=1S/C21H21ClO2/c1-2-24-21(23)19-15-14-18(20(22)16-19)13-9-4-3-6-10-17-11-7-5-8-12-17/h5,7-8,11-12,14-16H,2-4,6,10H2,1H3
InChIKeyVDDSCVIOLSTOAW-UHFFFAOYSA-N
MW340.85 g/mol
LogP5.28
Rot. Bonds6

About ethyl 3-chloro-4-(6-phenylhex-1-ynyl)benzoate

ethyl 3-chloro-4-(6-phenylhex-1-ynyl)benzoate (PubChem CID 90388822) has the molecular formula C21H21ClO2 and a molecular weight of 340.85 g/mol. Its IUPAC name is ethyl 3-chloro-4-(6-phenylhex-1-ynyl)benzoate.

Molecular Properties

Compound Nameethyl 3-chloro-4-(6-phenylhex-1-ynyl)benzoate
PubChem CID90388822
Molecular FormulaC21H21ClO2
Molecular Weight340.85 g/mol
Exact Mass340.12
IUPAC Nameethyl 3-chloro-4-(6-phenylhex-1-ynyl)benzoate
SMILESCCOC(=O)c1ccc(C#CCCCCc2ccccc2)c(Cl)c1
InChIInChI=1S/C21H21ClO2/c1-2-24-21(23)19-15-14-18(20(22)16-19)13-9-4-3-6-10-17-11-7-5-8-12-17/h5,7-8,11-12,14-16H,2-4,6,10H2,1H3
InChIKeyVDDSCVIOLSTOAW-UHFFFAOYSA-N
XLogP5.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.85
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 3-benzyl-2,4-dichloroquinoline-6-carboxylate
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ethyl 4-acetyl-3-chlorobenzoate
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ethyl 3-benzyl-4-methylbenzoate
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[3-fluoro-4-(6-phenylhex-1-ynyl)phenyl]methanol
CID 90388773

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-4-(6-phenylhex-1-ynyl)benzoate?
The IUPAC name of ethyl 3-chloro-4-(6-phenylhex-1-ynyl)benzoate (CID 90388822) is ethyl 3-chloro-4-(6-phenylhex-1-ynyl)benzoate.
What is the SMILES notation for ethyl 3-chloro-4-(6-phenylhex-1-ynyl)benzoate?
The canonical SMILES for ethyl 3-chloro-4-(6-phenylhex-1-ynyl)benzoate is CCOC(=O)c1ccc(C#CCCCCc2ccccc2)c(Cl)c1.
What is the InChIKey of ethyl 3-chloro-4-(6-phenylhex-1-ynyl)benzoate?
The InChIKey is VDDSCVIOLSTOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClO2/c1-2-24-21(23)19-15-14-18(20(22)16-19)13-9-4-3-6-10-17-11-7-5-8-12-17/h5,7-8,11-12,14-16H,2-4,6,10H2,1H3.
What are the key properties of ethyl 3-chloro-4-(6-phenylhex-1-ynyl)benzoate?
ethyl 3-chloro-4-(6-phenylhex-1-ynyl)benzoate has a molecular weight of 340.85 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-4-(6-phenylhex-1-ynyl)benzoate is sourced from PubChem (CID 90388822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).