2-[3-chloro-4-(3-methyl-5-phenylpent-2-en-4-ynoxy)phenyl]acetic acid

C20H17ClO3 — CID 141066385

IUPAC2-[3-chloro-4-(3-methyl-5-phenylpent-2-en-4-ynoxy)phenyl]acetic acid
SMILESCC(C#Cc1ccccc1)=CCOc1ccc(CC(=O)O)cc1Cl
InChIInChI=1S/C20H17ClO3/c1-15(7-8-16-5-3-2-4-6-16)11-12-24-19-10-9-17(13-18(19)21)14-20(22)23/h2-6,9-11,13H,12,14H2,1H3,(H,22,23)
InChIKeyIQFZCHDETMKFMG-UHFFFAOYSA-N
MW340.81 g/mol
LogP4.34
Rot. Bonds5

About 2-[3-chloro-4-(3-methyl-5-phenylpent-2-en-4-ynoxy)phenyl]acetic acid

2-[3-chloro-4-(3-methyl-5-phenylpent-2-en-4-ynoxy)phenyl]acetic acid (PubChem CID 141066385) has the molecular formula C20H17ClO3 and a molecular weight of 340.81 g/mol. Its IUPAC name is 2-[3-chloro-4-(3-methyl-5-phenylpent-2-en-4-ynoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-(3-methyl-5-phenylpent-2-en-4-ynoxy)phenyl]acetic acid
PubChem CID141066385
Molecular FormulaC20H17ClO3
Molecular Weight340.81 g/mol
Exact Mass340.09
IUPAC Name2-[3-chloro-4-(3-methyl-5-phenylpent-2-en-4-ynoxy)phenyl]acetic acid
SMILESCC(C#Cc1ccccc1)=CCOc1ccc(CC(=O)O)cc1Cl
InChIInChI=1S/C20H17ClO3/c1-15(7-8-16-5-3-2-4-6-16)11-12-24-19-10-9-17(13-18(19)21)14-20(22)23/h2-6,9-11,13H,12,14H2,1H3,(H,22,23)
InChIKeyIQFZCHDETMKFMG-UHFFFAOYSA-N
XLogP4.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 54.34
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-acetyloxybenzoic acid;2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid
CID 68674202
2-(4-butoxy-3-chlorophenyl)acetic acid
CID 27380
2-[4-[(3-chloro-4-prop-2-enoxyphenyl)methoxy]-3-methoxyphenyl]acetic acid
CID 3534941
2-[4-[(E)-3-[4-[(E)-3-[4-(carboxymethyl)-3-chlorophenoxy]prop-1-enyl]phenyl]prop-2-enoxy]-3-chlorophenyl]acetic acid
CID 89362805
2-[3-chloro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]acetic acid
CID 51057233
sodium;2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydride
CID 173362845
[3-chloro-4-(3-phenylprop-2-ynoxy)phenyl]methanol
CID 62338839
methyl 2-(3-chloro-4-phenylmethoxyphenyl)acetate
CID 561937
2-[3-chloro-4-(1-methylsulfanylprop-2-enoxy)phenyl]acetic acid
CID 54252755
2-[3-(2-phenylethynyl)phenyl]acetic acid
CID 69085566
4-(2-chloro-4-methylphenoxy)-2-methylbut-2-enoic acid
CID 77076361
3-[4-[3,3-bis(4-fluorophenyl)prop-2-enoxy]-3-chlorophenyl]propanoic acid
CID 10202868

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(3-methyl-5-phenylpent-2-en-4-ynoxy)phenyl]acetic acid?
The IUPAC name of 2-[3-chloro-4-(3-methyl-5-phenylpent-2-en-4-ynoxy)phenyl]acetic acid (CID 141066385) is 2-[3-chloro-4-(3-methyl-5-phenylpent-2-en-4-ynoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-(3-methyl-5-phenylpent-2-en-4-ynoxy)phenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-4-(3-methyl-5-phenylpent-2-en-4-ynoxy)phenyl]acetic acid is CC(C#Cc1ccccc1)=CCOc1ccc(CC(=O)O)cc1Cl.
What is the InChIKey of 2-[3-chloro-4-(3-methyl-5-phenylpent-2-en-4-ynoxy)phenyl]acetic acid?
The InChIKey is IQFZCHDETMKFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO3/c1-15(7-8-16-5-3-2-4-6-16)11-12-24-19-10-9-17(13-18(19)21)14-20(22)23/h2-6,9-11,13H,12,14H2,1H3,(H,22,23).
What are the key properties of 2-[3-chloro-4-(3-methyl-5-phenylpent-2-en-4-ynoxy)phenyl]acetic acid?
2-[3-chloro-4-(3-methyl-5-phenylpent-2-en-4-ynoxy)phenyl]acetic acid has a molecular weight of 340.81 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(3-methyl-5-phenylpent-2-en-4-ynoxy)phenyl]acetic acid is sourced from PubChem (CID 141066385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).