ethyl 2-[(4-benzamido-2-chloro-5-methoxyphenyl)diazenyl]-3-hydroxybut-2-enoate

C20H20ClN3O5 — CID 135548084

IUPACethyl 2-[(4-benzamido-2-chloro-5-methoxyphenyl)diazenyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/N=N/c1cc(OC)c(NC(=O)c2ccccc2)cc1Cl)=C(C)O
InChIInChI=1S/C20H20ClN3O5/c1-4-29-20(27)18(12(2)25)24-23-15-11-17(28-3)16(10-14(15)21)22-19(26)13-8-6-5-7-9-13/h5-11,25H,4H2,1-3H3,(H,22,26)/b18-12?,24-23+
InChIKeyDWYSVNJNCASTRA-FWHWWSERSA-N
MW417.85 g/mol
LogP5.04
Rot. Bonds7

About ethyl 2-[(4-benzamido-2-chloro-5-methoxyphenyl)diazenyl]-3-hydroxybut-2-enoate

ethyl 2-[(4-benzamido-2-chloro-5-methoxyphenyl)diazenyl]-3-hydroxybut-2-enoate (PubChem CID 135548084) has the molecular formula C20H20ClN3O5 and a molecular weight of 417.85 g/mol. Its IUPAC name is ethyl 2-[(4-benzamido-2-chloro-5-methoxyphenyl)diazenyl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(4-benzamido-2-chloro-5-methoxyphenyl)diazenyl]-3-hydroxybut-2-enoate
PubChem CID135548084
Molecular FormulaC20H20ClN3O5
Molecular Weight417.85 g/mol
Exact Mass417.11
IUPAC Nameethyl 2-[(4-benzamido-2-chloro-5-methoxyphenyl)diazenyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/N=N/c1cc(OC)c(NC(=O)c2ccccc2)cc1Cl)=C(C)O
InChIInChI=1S/C20H20ClN3O5/c1-4-29-20(27)18(12(2)25)24-23-15-11-17(28-3)16(10-14(15)21)22-19(26)13-8-6-5-7-9-13/h5-11,25H,4H2,1-3H3,(H,22,26)/b18-12?,24-23+
InChIKeyDWYSVNJNCASTRA-FWHWWSERSA-N
XLogP5.04
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.85
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2,4-dimethoxyphenyl)benzamide
CID 835257
ethyl (2Z)-2-[(4-benzamido-5-chloro-2-methoxyphenyl)hydrazinylidene]-2-cyanoacetate
CID 5456548
ethyl (Z)-3-hydroxy-2-[(2-methoxy-5-methylphenyl)diazenyl]but-2-enoate
CID 135452107
N-(4-benzamido-2,5-dimethoxyphenyl)benzamide
CID 1053126
ethyl 4-(4-benzamido-2,5-dimethoxyanilino)-4-oxobutanoate
CID 9087779
ethyl 4-benzamido-3-chlorobenzoate
CID 28634288
N-[4-(fluoroamino)-2,5-dimethoxyphenyl]benzamide
CID 142075014
ethyl (Z)-2-[[2-[2-[2-[2-[[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenoxy]ethoxy]ethoxy]phenyl]diazenyl]-3-hydroxybut-2-enoate
CID 135480246
N-[4-(chlorodiazenyl)-5-methoxy-2-methylphenyl]benzamide
CID 50936931
N-(4-benzamido-2,5-diethoxyphenyl)benzamide
CID 1147279
ethyl N-[3-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]phenyl]carbamate
CID 9270970
4-benzamido-5-methoxy-2-methylbenzenediazonium
CID 23558418

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-benzamido-2-chloro-5-methoxyphenyl)diazenyl]-3-hydroxybut-2-enoate?
The IUPAC name of ethyl 2-[(4-benzamido-2-chloro-5-methoxyphenyl)diazenyl]-3-hydroxybut-2-enoate (CID 135548084) is ethyl 2-[(4-benzamido-2-chloro-5-methoxyphenyl)diazenyl]-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl 2-[(4-benzamido-2-chloro-5-methoxyphenyl)diazenyl]-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl 2-[(4-benzamido-2-chloro-5-methoxyphenyl)diazenyl]-3-hydroxybut-2-enoate is CCOC(=O)C(/N=N/c1cc(OC)c(NC(=O)c2ccccc2)cc1Cl)=C(C)O.
What is the InChIKey of ethyl 2-[(4-benzamido-2-chloro-5-methoxyphenyl)diazenyl]-3-hydroxybut-2-enoate?
The InChIKey is DWYSVNJNCASTRA-FWHWWSERSA-N. The full InChI is InChI=1S/C20H20ClN3O5/c1-4-29-20(27)18(12(2)25)24-23-15-11-17(28-3)16(10-14(15)21)22-19(26)13-8-6-5-7-9-13/h5-11,25H,4H2,1-3H3,(H,22,26)/b18-12?,24-23+.
What are the key properties of ethyl 2-[(4-benzamido-2-chloro-5-methoxyphenyl)diazenyl]-3-hydroxybut-2-enoate?
ethyl 2-[(4-benzamido-2-chloro-5-methoxyphenyl)diazenyl]-3-hydroxybut-2-enoate has a molecular weight of 417.85 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-benzamido-2-chloro-5-methoxyphenyl)diazenyl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 135548084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).