(E)-4-(5-chloro-2-methoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid

C13H16ClNO3 — CID 116956330

IUPAC(E)-4-(5-chloro-2-methoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid
SMILESCNC(/C=C/C(=O)O)c1cc(Cl)cc(C)c1OC
InChIInChI=1S/C13H16ClNO3/c1-8-6-9(14)7-10(13(8)18-3)11(15-2)4-5-12(16)17/h4-7,11,15H,1-3H3,(H,16,17)/b5-4+
InChIKeyPIBUSPYKYXIPNB-SNAWJCMRSA-N
MW269.73 g/mol
LogP2.56
Rot. Bonds5

About (E)-4-(5-chloro-2-methoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid

(E)-4-(5-chloro-2-methoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid (PubChem CID 116956330) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is (E)-4-(5-chloro-2-methoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(5-chloro-2-methoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid
PubChem CID116956330
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name(E)-4-(5-chloro-2-methoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid
SMILESCNC(/C=C/C(=O)O)c1cc(Cl)cc(C)c1OC
InChIInChI=1S/C13H16ClNO3/c1-8-6-9(14)7-10(13(8)18-3)11(15-2)4-5-12(16)17/h4-7,11,15H,1-3H3,(H,16,17)/b5-4+
InChIKeyPIBUSPYKYXIPNB-SNAWJCMRSA-N
XLogP2.56
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(2-methoxy-3,5-dimethylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956327
(E)-4-(4-methoxy-2,3,5-trimethylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956328
(E)-4-(2,4-dimethoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956334
(E)-4-(2,4-dimethylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956287
3-(5-chloro-2-methoxy-3-methylphenyl)butanoic acid
CID 82293511
(E)-4-(5-chloro-2-methoxy-3-methylphenyl)but-2-enoic acid
CID 116866029
(E)-4-(2,4-dimethoxy-6-methylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956367
2-amino-2-(5-chloro-2-methoxy-3-methylphenyl)acetohydrazide
CID 116848462
(2E,4E)-5-(5-chloro-2-methoxy-3-methylphenyl)hexa-2,4-dienoic acid
CID 116822547
(E)-4-amino-4-(4-methoxy-2,3,5-trimethylphenyl)but-2-enoic acid
CID 116940873
(E)-4-(4-fluoro-3-methylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956277
5-(5-chloro-2-methoxy-3-methylphenyl)hexanoic acid
CID 112512992

Frequently Asked Questions

What is the IUPAC name of (E)-4-(5-chloro-2-methoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid?
The IUPAC name of (E)-4-(5-chloro-2-methoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid (CID 116956330) is (E)-4-(5-chloro-2-methoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(5-chloro-2-methoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-(5-chloro-2-methoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid is CNC(/C=C/C(=O)O)c1cc(Cl)cc(C)c1OC.
What is the InChIKey of (E)-4-(5-chloro-2-methoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid?
The InChIKey is PIBUSPYKYXIPNB-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-8-6-9(14)7-10(13(8)18-3)11(15-2)4-5-12(16)17/h4-7,11,15H,1-3H3,(H,16,17)/b5-4+.
What are the key properties of (E)-4-(5-chloro-2-methoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid?
(E)-4-(5-chloro-2-methoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid has a molecular weight of 269.73 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5-chloro-2-methoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid is sourced from PubChem (CID 116956330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).