2-[3-(4-chlorophenyl)-3-methylbut-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid

C25H23ClO3 — CID 67737839

IUPAC2-[3-(4-chlorophenyl)-3-methylbut-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid
SMILESCC(C)(C#Cc1ccc2ccccc2c1)c1ccc(Cl)cc1.COC=CC(=O)O
InChIInChI=1S/C21H17Cl.C4H6O3/c1-21(2,19-9-11-20(22)12-10-19)14-13-16-7-8-17-5-3-4-6-18(17)15-16;1-7-3-2-4(5)6/h3-12,15H,1-2H3;2-3H,1H3,(H,5,6)
InChIKeyIMMHYSQIGSOTHS-UHFFFAOYSA-N
MW406.91 g/mol
LogP6.05
Rot. Bonds3

About 2-[3-(4-chlorophenyl)-3-methylbut-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid

2-[3-(4-chlorophenyl)-3-methylbut-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid (PubChem CID 67737839) has the molecular formula C25H23ClO3 and a molecular weight of 406.91 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-3-methylbut-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-3-methylbut-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid
PubChem CID67737839
Molecular FormulaC25H23ClO3
Molecular Weight406.91 g/mol
Exact Mass406.13
IUPAC Name2-[3-(4-chlorophenyl)-3-methylbut-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid
SMILESCC(C)(C#Cc1ccc2ccccc2c1)c1ccc(Cl)cc1.COC=CC(=O)O
InChIInChI=1S/C21H17Cl.C4H6O3/c1-21(2,19-9-11-20(22)12-10-19)14-13-16-7-8-17-5-3-4-6-18(17)15-16;1-7-3-2-4(5)6/h3-12,15H,1-2H3;2-3H,1H3,(H,5,6)
InChIKeyIMMHYSQIGSOTHS-UHFFFAOYSA-N
XLogP6.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.91
LogP ≤ 56.05
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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Related Compounds

2-[2-(3,4-dichlorophenyl)ethynyl]naphthalene;3-methoxyprop-2-enoic acid
CID 67741328
2-[3-(2-methoxyethoxymethoxy)-3-methylbut-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid
CID 67741297
1-chloro-4-[3-(4-methoxyphenyl)-3-methylbut-1-ynyl]benzene
CID 46854286
2-(3-methoxy-3-methylbut-1-ynyl)naphthalene
CID 67737859
4-(6-methoxynaphthalen-2-yl)-2-phenylbut-3-yn-2-ol
CID 146003588
(2S)-2-naphthalen-2-yl-4-phenylbut-3-yn-2-ol
CID 40500418
methyl 3-naphthalen-2-yl-2-(3-naphthalen-2-ylprop-2-ynoylamino)propanoate
CID 102461690
6-(3-hydroxy-3-methylbut-1-ynyl)naphthalene-2-carboxylic acid
CID 121005390
4-naphthalen-2-ylbut-3-ynoic acid
CID 162688593
2-[2-[2-carboxy-6-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]-3-(2-naphthalen-2-ylethynyl)benzoic acid
CID 139949297
4-(3-chloro-4-fluorophenyl)-2-phenylbut-3-yn-2-ol
CID 146002834
methyl 4-[2-[3-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]benzoate
CID 170459635

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-3-methylbut-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid?
The IUPAC name of 2-[3-(4-chlorophenyl)-3-methylbut-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid (CID 67737839) is 2-[3-(4-chlorophenyl)-3-methylbut-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-3-methylbut-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid?
The canonical SMILES for 2-[3-(4-chlorophenyl)-3-methylbut-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid is CC(C)(C#Cc1ccc2ccccc2c1)c1ccc(Cl)cc1.COC=CC(=O)O.
What is the InChIKey of 2-[3-(4-chlorophenyl)-3-methylbut-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid?
The InChIKey is IMMHYSQIGSOTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl.C4H6O3/c1-21(2,19-9-11-20(22)12-10-19)14-13-16-7-8-17-5-3-4-6-18(17)15-16;1-7-3-2-4(5)6/h3-12,15H,1-2H3;2-3H,1H3,(H,5,6).
What are the key properties of 2-[3-(4-chlorophenyl)-3-methylbut-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid?
2-[3-(4-chlorophenyl)-3-methylbut-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid has a molecular weight of 406.91 g/mol, XLogP of 6.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-3-methylbut-1-ynyl]naphthalene;3-methoxyprop-2-enoic acid is sourced from PubChem (CID 67737839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).