(Z)-3-[(5-chloro-2-methoxyphenyl)methyl]-4-methylpent-2-enoic acid

C14H17ClO3 — CID 82092658

IUPAC(Z)-3-[(5-chloro-2-methoxyphenyl)methyl]-4-methylpent-2-enoic acid
SMILESCOc1ccc(Cl)cc1C/C(=C/C(=O)O)C(C)C
InChIInChI=1S/C14H17ClO3/c1-9(2)10(8-14(16)17)6-11-7-12(15)4-5-13(11)18-3/h4-5,7-9H,6H2,1-3H3,(H,16,17)/b10-8-
InChIKeyQODIVVZJYRWITF-NTMALXAHSA-N
MW268.74 g/mol
LogP3.56
Rot. Bonds5

About (Z)-3-[(5-chloro-2-methoxyphenyl)methyl]-4-methylpent-2-enoic acid

(Z)-3-[(5-chloro-2-methoxyphenyl)methyl]-4-methylpent-2-enoic acid (PubChem CID 82092658) has the molecular formula C14H17ClO3 and a molecular weight of 268.74 g/mol. Its IUPAC name is (Z)-3-[(5-chloro-2-methoxyphenyl)methyl]-4-methylpent-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[(5-chloro-2-methoxyphenyl)methyl]-4-methylpent-2-enoic acid
PubChem CID82092658
Molecular FormulaC14H17ClO3
Molecular Weight268.74 g/mol
Exact Mass268.09
IUPAC Name(Z)-3-[(5-chloro-2-methoxyphenyl)methyl]-4-methylpent-2-enoic acid
SMILESCOc1ccc(Cl)cc1C/C(=C/C(=O)O)C(C)C
InChIInChI=1S/C14H17ClO3/c1-9(2)10(8-14(16)17)6-11-7-12(15)4-5-13(11)18-3/h4-5,7-9H,6H2,1-3H3,(H,16,17)/b10-8-
InChIKeyQODIVVZJYRWITF-NTMALXAHSA-N
XLogP3.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-3,4-dimethylpentan-2-one
CID 114968584
1-(5-chloro-2-methoxyphenyl)-2-methylpentan-3-one
CID 63548794
(2R)-2-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid
CID 51690857
(2R)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-4-methylpentanoic acid
CID 78975845
2-(5-chloro-2-methoxyphenyl)-N-[(1R)-1-phenylethyl]acetamide
CID 8866171
1-(5-chloro-2-methoxyphenyl)-3-(2-methoxyphenyl)propan-2-one
CID 62620437
2-(5-chloro-2-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)acetamide
CID 65312632
2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]butanoic acid
CID 43388208
3-(5-chloro-2-methoxyphenyl)-2-(4-propan-2-ylphenyl)propanoic acid
CID 82141717
3-(5-chloro-2-methoxyphenyl)-2-methyl-1-phenylpropan-1-one
CID 104844961
(2S)-3-(5-chloro-2-methoxyphenyl)-2-(4-chlorophenoxy)propanoic acid
CID 100547133
2-(5-chloro-2-methoxyphenyl)-N-(3-methylbutyl)acetamide
CID 110767257

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(5-chloro-2-methoxyphenyl)methyl]-4-methylpent-2-enoic acid?
The IUPAC name of (Z)-3-[(5-chloro-2-methoxyphenyl)methyl]-4-methylpent-2-enoic acid (CID 82092658) is (Z)-3-[(5-chloro-2-methoxyphenyl)methyl]-4-methylpent-2-enoic acid.
What is the SMILES notation for (Z)-3-[(5-chloro-2-methoxyphenyl)methyl]-4-methylpent-2-enoic acid?
The canonical SMILES for (Z)-3-[(5-chloro-2-methoxyphenyl)methyl]-4-methylpent-2-enoic acid is COc1ccc(Cl)cc1C/C(=C/C(=O)O)C(C)C.
What is the InChIKey of (Z)-3-[(5-chloro-2-methoxyphenyl)methyl]-4-methylpent-2-enoic acid?
The InChIKey is QODIVVZJYRWITF-NTMALXAHSA-N. The full InChI is InChI=1S/C14H17ClO3/c1-9(2)10(8-14(16)17)6-11-7-12(15)4-5-13(11)18-3/h4-5,7-9H,6H2,1-3H3,(H,16,17)/b10-8-.
What are the key properties of (Z)-3-[(5-chloro-2-methoxyphenyl)methyl]-4-methylpent-2-enoic acid?
(Z)-3-[(5-chloro-2-methoxyphenyl)methyl]-4-methylpent-2-enoic acid has a molecular weight of 268.74 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(5-chloro-2-methoxyphenyl)methyl]-4-methylpent-2-enoic acid is sourced from PubChem (CID 82092658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).