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

C14H17ClO3 — CID 114188864

IUPAC(E)-5-chloro-2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid
SMILESCOc1cccc(CC(C/C(C)=C/Cl)C(=O)O)c1
InChIInChI=1S/C14H17ClO3/c1-10(9-15)6-12(14(16)17)7-11-4-3-5-13(8-11)18-2/h3-5,8-9,12H,6-7H2,1-2H3,(H,16,17)/b10-9+
InChIKeyFXWSKAIYQFIFNC-MDZDMXLPSA-N
MW268.74 g/mol
LogP3.47
Rot. Bonds6

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

(E)-5-chloro-2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid (PubChem CID 114188864) has the molecular formula C14H17ClO3 and a molecular weight of 268.74 g/mol. Its IUPAC name is (E)-5-chloro-2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid.

Molecular Properties

Compound Name(E)-5-chloro-2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid
PubChem CID114188864
Molecular FormulaC14H17ClO3
Molecular Weight268.74 g/mol
Exact Mass268.09
IUPAC Name(E)-5-chloro-2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid
SMILESCOc1cccc(CC(C/C(C)=C/Cl)C(=O)O)c1
InChIInChI=1S/C14H17ClO3/c1-10(9-15)6-12(14(16)17)7-11-4-3-5-13(8-11)18-2/h3-5,8-9,12H,6-7H2,1-2H3,(H,16,17)/b10-9+
InChIKeyFXWSKAIYQFIFNC-MDZDMXLPSA-N
XLogP3.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid
CID 79419135
4-methoxy-2-[(3-methoxyphenyl)methyl]butanoic acid
CID 60793375
2-[(3-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793228
4-hydroxy-2-[(3-methoxyphenyl)methyl]-4-methylpentanoic acid
CID 79418575
2-[(3-methoxyphenyl)methyl]-3-pyrrol-1-ylpropanoic acid
CID 112513556
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
2-(furan-2-ylmethyl)-3-(3-methoxyphenyl)propanoic acid
CID 63000304
2-[(2-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793232
2-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793231
2-(4-chlorophenyl)sulfanyl-3-(3-methoxyphenyl)propanoic acid
CID 133241012
4-hydroxy-2-[(3-methoxyphenyl)methyl]-5-propan-2-yloxypentanoic acid
CID 79422074
(2S)-2-[(3-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417738

Frequently Asked Questions

What is the IUPAC name of (E)-5-chloro-2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid?
The IUPAC name of (E)-5-chloro-2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid (CID 114188864) is (E)-5-chloro-2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid.
What is the SMILES notation for (E)-5-chloro-2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid?
The canonical SMILES for (E)-5-chloro-2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid is COc1cccc(CC(C/C(C)=C/Cl)C(=O)O)c1.
What is the InChIKey of (E)-5-chloro-2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid?
The InChIKey is FXWSKAIYQFIFNC-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H17ClO3/c1-10(9-15)6-12(14(16)17)7-11-4-3-5-13(8-11)18-2/h3-5,8-9,12H,6-7H2,1-2H3,(H,16,17)/b10-9+.
What are the key properties of (E)-5-chloro-2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid?
(E)-5-chloro-2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid has a molecular weight of 268.74 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-chloro-2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid is sourced from PubChem (CID 114188864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).