2-[2-(3,4-dichlorophenyl)ethynyl]naphthalene;3-methoxyprop-2-enoic acid

C22H16Cl2O3 — CID 67741328

IUPAC2-[2-(3,4-dichlorophenyl)ethynyl]naphthalene;3-methoxyprop-2-enoic acid
SMILESCOC=CC(=O)O.Clc1ccc(C#Cc2ccc3ccccc3c2)cc1Cl
InChIInChI=1S/C18H10Cl2.C4H6O3/c19-17-10-8-14(12-18(17)20)6-5-13-7-9-15-3-1-2-4-16(15)11-13;1-7-3-2-4(5)6/h1-4,7-12H;2-3H,1H3,(H,5,6)
InChIKeySVXAUKWSVLIOLI-UHFFFAOYSA-N
MW399.27 g/mol
LogP5.78
Rot. Bonds2

About 2-[2-(3,4-dichlorophenyl)ethynyl]naphthalene;3-methoxyprop-2-enoic acid

2-[2-(3,4-dichlorophenyl)ethynyl]naphthalene;3-methoxyprop-2-enoic acid (PubChem CID 67741328) has the molecular formula C22H16Cl2O3 and a molecular weight of 399.27 g/mol. Its IUPAC name is 2-[2-(3,4-dichlorophenyl)ethynyl]naphthalene;3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name2-[2-(3,4-dichlorophenyl)ethynyl]naphthalene;3-methoxyprop-2-enoic acid
PubChem CID67741328
Molecular FormulaC22H16Cl2O3
Molecular Weight399.27 g/mol
Exact Mass398.05
IUPAC Name2-[2-(3,4-dichlorophenyl)ethynyl]naphthalene;3-methoxyprop-2-enoic acid
SMILESCOC=CC(=O)O.Clc1ccc(C#Cc2ccc3ccccc3c2)cc1Cl
InChIInChI=1S/C18H10Cl2.C4H6O3/c19-17-10-8-14(12-18(17)20)6-5-13-7-9-15-3-1-2-4-16(15)11-13;1-7-3-2-4(5)6/h1-4,7-12H;2-3H,1H3,(H,5,6)
InChIKeySVXAUKWSVLIOLI-UHFFFAOYSA-N
XLogP5.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.27
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dichlorophenyl)ethynyl]naphthalene;3-methoxyprop-2-enoic acid?
The IUPAC name of 2-[2-(3,4-dichlorophenyl)ethynyl]naphthalene;3-methoxyprop-2-enoic acid (CID 67741328) is 2-[2-(3,4-dichlorophenyl)ethynyl]naphthalene;3-methoxyprop-2-enoic acid.
What is the SMILES notation for 2-[2-(3,4-dichlorophenyl)ethynyl]naphthalene;3-methoxyprop-2-enoic acid?
The canonical SMILES for 2-[2-(3,4-dichlorophenyl)ethynyl]naphthalene;3-methoxyprop-2-enoic acid is COC=CC(=O)O.Clc1ccc(C#Cc2ccc3ccccc3c2)cc1Cl.
What is the InChIKey of 2-[2-(3,4-dichlorophenyl)ethynyl]naphthalene;3-methoxyprop-2-enoic acid?
The InChIKey is SVXAUKWSVLIOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl2.C4H6O3/c19-17-10-8-14(12-18(17)20)6-5-13-7-9-15-3-1-2-4-16(15)11-13;1-7-3-2-4(5)6/h1-4,7-12H;2-3H,1H3,(H,5,6).
What are the key properties of 2-[2-(3,4-dichlorophenyl)ethynyl]naphthalene;3-methoxyprop-2-enoic acid?
2-[2-(3,4-dichlorophenyl)ethynyl]naphthalene;3-methoxyprop-2-enoic acid has a molecular weight of 399.27 g/mol, XLogP of 5.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dichlorophenyl)ethynyl]naphthalene;3-methoxyprop-2-enoic acid is sourced from PubChem (CID 67741328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).