(2E,4E)-5-(5-chloro-2-methoxy-3-methylphenyl)hexa-2,4-dienoic acid

C14H15ClO3 — CID 116822547

IUPAC(2E,4E)-5-(5-chloro-2-methoxy-3-methylphenyl)hexa-2,4-dienoic acid
SMILESCOc1c(C)cc(Cl)cc1/C(C)=C/C=C/C(=O)O
InChIInChI=1S/C14H15ClO3/c1-9(5-4-6-13(16)17)12-8-11(15)7-10(2)14(12)18-3/h4-8H,1-3H3,(H,16,17)/b6-4+,9-5+
InChIKeyXRZKRZIJXQZGML-REZHQCRGSA-N
MW266.72 g/mol
LogP3.70
Rot. Bonds4

About (2E,4E)-5-(5-chloro-2-methoxy-3-methylphenyl)hexa-2,4-dienoic acid

(2E,4E)-5-(5-chloro-2-methoxy-3-methylphenyl)hexa-2,4-dienoic acid (PubChem CID 116822547) has the molecular formula C14H15ClO3 and a molecular weight of 266.72 g/mol. Its IUPAC name is (2E,4E)-5-(5-chloro-2-methoxy-3-methylphenyl)hexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-(5-chloro-2-methoxy-3-methylphenyl)hexa-2,4-dienoic acid
PubChem CID116822547
Molecular FormulaC14H15ClO3
Molecular Weight266.72 g/mol
Exact Mass266.07
IUPAC Name(2E,4E)-5-(5-chloro-2-methoxy-3-methylphenyl)hexa-2,4-dienoic acid
SMILESCOc1c(C)cc(Cl)cc1/C(C)=C/C=C/C(=O)O
InChIInChI=1S/C14H15ClO3/c1-9(5-4-6-13(16)17)12-8-11(15)7-10(2)14(12)18-3/h4-8H,1-3H3,(H,16,17)/b6-4+,9-5+
InChIKeyXRZKRZIJXQZGML-REZHQCRGSA-N
XLogP3.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.72
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-5-(4,5-dimethoxy-2-methylphenyl)hexa-2,4-dienoic acid
CID 116822554
(E)-4-(5-chloro-2-methoxy-3-methylphenyl)but-2-enoic acid
CID 116866029
5-chloro-2-methoxy-3-methyl-N-propan-2-ylbenzamide
CID 110762952
(E)-4-(5-chloro-2-methoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956330
N-(3-acetamidophenyl)-5-chloro-2-methoxy-3-methylbenzamide
CID 110762997
(2E,4E)-5-(2-methoxy-4-propan-2-ylphenyl)hexa-2,4-dienoic acid
CID 116822546
3-amino-1-(5-chloro-2-methoxy-3-methylphenyl)-2-hydroxypropan-1-one
CID 116826612
2-(5-chloro-2-methoxy-3-methylphenyl)-2-methylpropanoic acid
CID 82293509
5-(4-methoxyphenyl)hexa-2,4-dienoic acid
CID 54069539
[1-(aminomethyl)cyclopropyl]-(5-chloro-2-methoxy-3-methylphenyl)methanone
CID 116921253
5-chloro-2-methoxy-3-methyl-N-pyrimidin-2-ylbenzamide
CID 110763000
9-(3-methoxy-2,4,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 54420774

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(5-chloro-2-methoxy-3-methylphenyl)hexa-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-(5-chloro-2-methoxy-3-methylphenyl)hexa-2,4-dienoic acid (CID 116822547) is (2E,4E)-5-(5-chloro-2-methoxy-3-methylphenyl)hexa-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-(5-chloro-2-methoxy-3-methylphenyl)hexa-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-(5-chloro-2-methoxy-3-methylphenyl)hexa-2,4-dienoic acid is COc1c(C)cc(Cl)cc1/C(C)=C/C=C/C(=O)O.
What is the InChIKey of (2E,4E)-5-(5-chloro-2-methoxy-3-methylphenyl)hexa-2,4-dienoic acid?
The InChIKey is XRZKRZIJXQZGML-REZHQCRGSA-N. The full InChI is InChI=1S/C14H15ClO3/c1-9(5-4-6-13(16)17)12-8-11(15)7-10(2)14(12)18-3/h4-8H,1-3H3,(H,16,17)/b6-4+,9-5+.
What are the key properties of (2E,4E)-5-(5-chloro-2-methoxy-3-methylphenyl)hexa-2,4-dienoic acid?
(2E,4E)-5-(5-chloro-2-methoxy-3-methylphenyl)hexa-2,4-dienoic acid has a molecular weight of 266.72 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(5-chloro-2-methoxy-3-methylphenyl)hexa-2,4-dienoic acid is sourced from PubChem (CID 116822547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).