(E)-2-[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]hex-4-enoic acid

C16H20ClNO5 — CID 120693130

IUPAC(E)-2-[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1cc(Cl)c(OCC)c(OC)c1)C(=O)O
InChIInChI=1S/C16H20ClNO5/c1-4-6-7-12(16(20)21)18-15(19)10-8-11(17)14(23-5-2)13(9-10)22-3/h4,6,8-9,12H,5,7H2,1-3H3,(H,18,19)(H,20,21)/b6-4+
InChIKeyYKPOTBWNEXKFKI-GQCTYLIASA-N
MW341.79 g/mol
LogP2.90
Rot. Bonds8

About (E)-2-[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]hex-4-enoic acid

(E)-2-[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]hex-4-enoic acid (PubChem CID 120693130) has the molecular formula C16H20ClNO5 and a molecular weight of 341.79 g/mol. Its IUPAC name is (E)-2-[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]hex-4-enoic acid
PubChem CID120693130
Molecular FormulaC16H20ClNO5
Molecular Weight341.79 g/mol
Exact Mass341.10
IUPAC Name(E)-2-[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1cc(Cl)c(OCC)c(OC)c1)C(=O)O
InChIInChI=1S/C16H20ClNO5/c1-4-6-7-12(16(20)21)18-15(19)10-8-11(17)14(23-5-2)13(9-10)22-3/h4,6,8-9,12H,5,7H2,1-3H3,(H,18,19)(H,20,21)/b6-4+
InChIKeyYKPOTBWNEXKFKI-GQCTYLIASA-N
XLogP2.90
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]-3-hydroxypropanoic acid
CID 80748225
3-chloro-4-ethoxy-N-ethyl-5-methoxybenzamide
CID 4019804
3-chloro-4-ethoxy-5-methoxy-N-[1-(3,4,5-trimethoxyphenyl)ethyl]benzamide
CID 55709358
(E)-2-[(3-fluoro-4-methoxybenzoyl)amino]hex-4-enoic acid
CID 120694126
3-chloro-4-ethoxy-5-methoxy-N-[phenyl(pyridin-4-yl)methyl]benzamide
CID 86978352
(E)-2-[(2,6-dimethoxybenzoyl)amino]hex-4-enoic acid
CID 120692945
N-tert-butyl-3-chloro-4-ethoxy-5-methoxybenzamide
CID 51149799
2-[(3,5-dichloro-4-methoxybenzoyl)amino]pentanoic acid
CID 43631004
3-chloro-4-ethoxy-5-methoxy-N-(1-pyridin-2-ylethyl)benzamide
CID 43007006
3-hydroxy-2-[(3,4,5-triethoxybenzoyl)amino]propanoic acid
CID 16773565
(2S)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]propanoic acid
CID 92922298
3-chloro-N-[1-(3-chlorophenyl)ethyl]-4-ethoxy-5-methoxybenzamide
CID 43010464

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]hex-4-enoic acid (CID 120693130) is (E)-2-[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]hex-4-enoic acid is C/C=C/CC(NC(=O)c1cc(Cl)c(OCC)c(OC)c1)C(=O)O.
What is the InChIKey of (E)-2-[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]hex-4-enoic acid?
The InChIKey is YKPOTBWNEXKFKI-GQCTYLIASA-N. The full InChI is InChI=1S/C16H20ClNO5/c1-4-6-7-12(16(20)21)18-15(19)10-8-11(17)14(23-5-2)13(9-10)22-3/h4,6,8-9,12H,5,7H2,1-3H3,(H,18,19)(H,20,21)/b6-4+.
What are the key properties of (E)-2-[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]hex-4-enoic acid?
(E)-2-[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]hex-4-enoic acid has a molecular weight of 341.79 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]hex-4-enoic acid is sourced from PubChem (CID 120693130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).