2-methoxyethyl 4-(6-chlorohexa-1,3,5-trien-3-ylcarbamoylamino)benzoate

C17H19ClN2O4 — CID 3780186

IUPAC2-methoxyethyl 4-(6-chlorohexa-1,3,5-trien-3-ylcarbamoylamino)benzoate
SMILESC=CC(=CC=CCl)NC(=O)Nc1ccc(C(=O)OCCOC)cc1
InChIInChI=1S/C17H19ClN2O4/c1-3-14(5-4-10-18)19-17(22)20-15-8-6-13(7-9-15)16(21)24-12-11-23-2/h3-10H,1,11-12H2,2H3,(H2,19,20,22)
InChIKeyGXHVKONWSXZVHG-UHFFFAOYSA-N
MW350.80 g/mol
LogP3.43
Rot. Bonds8

About 2-methoxyethyl 4-(6-chlorohexa-1,3,5-trien-3-ylcarbamoylamino)benzoate

2-methoxyethyl 4-(6-chlorohexa-1,3,5-trien-3-ylcarbamoylamino)benzoate (PubChem CID 3780186) has the molecular formula C17H19ClN2O4 and a molecular weight of 350.80 g/mol. Its IUPAC name is 2-methoxyethyl 4-(6-chlorohexa-1,3,5-trien-3-ylcarbamoylamino)benzoate.

Molecular Properties

Compound Name2-methoxyethyl 4-(6-chlorohexa-1,3,5-trien-3-ylcarbamoylamino)benzoate
PubChem CID3780186
Molecular FormulaC17H19ClN2O4
Molecular Weight350.80 g/mol
Exact Mass350.10
IUPAC Name2-methoxyethyl 4-(6-chlorohexa-1,3,5-trien-3-ylcarbamoylamino)benzoate
SMILESC=CC(=CC=CCl)NC(=O)Nc1ccc(C(=O)OCCOC)cc1
InChIInChI=1S/C17H19ClN2O4/c1-3-14(5-4-10-18)19-17(22)20-15-8-6-13(7-9-15)16(21)24-12-11-23-2/h3-10H,1,11-12H2,2H3,(H2,19,20,22)
InChIKeyGXHVKONWSXZVHG-UHFFFAOYSA-N
XLogP3.43
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.80
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2-methoxyethyl 4-(2-methoxyethylamino)benzoate
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2-methoxyethyl 4-[(3-chlorobenzoyl)amino]benzoate
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ethyl 4-(prop-1-en-2-ylcarbamoylamino)benzoate
CID 108910149
ethyl 4-(prop-2-enylcarbamoylamino)benzoate
CID 47146341
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
2-methoxyethyl 4-[(3,5-dinitrobenzoyl)amino]benzoate
CID 19169304
ethyl 4-(methoxymethylcarbamoylamino)benzoate
CID 71410631
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CID 58616778

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-(6-chlorohexa-1,3,5-trien-3-ylcarbamoylamino)benzoate?
The IUPAC name of 2-methoxyethyl 4-(6-chlorohexa-1,3,5-trien-3-ylcarbamoylamino)benzoate (CID 3780186) is 2-methoxyethyl 4-(6-chlorohexa-1,3,5-trien-3-ylcarbamoylamino)benzoate.
What is the SMILES notation for 2-methoxyethyl 4-(6-chlorohexa-1,3,5-trien-3-ylcarbamoylamino)benzoate?
The canonical SMILES for 2-methoxyethyl 4-(6-chlorohexa-1,3,5-trien-3-ylcarbamoylamino)benzoate is C=CC(=CC=CCl)NC(=O)Nc1ccc(C(=O)OCCOC)cc1.
What is the InChIKey of 2-methoxyethyl 4-(6-chlorohexa-1,3,5-trien-3-ylcarbamoylamino)benzoate?
The InChIKey is GXHVKONWSXZVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O4/c1-3-14(5-4-10-18)19-17(22)20-15-8-6-13(7-9-15)16(21)24-12-11-23-2/h3-10H,1,11-12H2,2H3,(H2,19,20,22).
What are the key properties of 2-methoxyethyl 4-(6-chlorohexa-1,3,5-trien-3-ylcarbamoylamino)benzoate?
2-methoxyethyl 4-(6-chlorohexa-1,3,5-trien-3-ylcarbamoylamino)benzoate has a molecular weight of 350.80 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-(6-chlorohexa-1,3,5-trien-3-ylcarbamoylamino)benzoate is sourced from PubChem (CID 3780186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).