ethyl 5-chloro-4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-2-methoxybenzoate

C21H22ClNO5 — CID 19229234

IUPACethyl 5-chloro-4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-2-methoxybenzoate
SMILESCCOC(=O)c1cc(Cl)c(NC(=O)/C=C/c2ccccc2OCC)cc1OC
InChIInChI=1S/C21H22ClNO5/c1-4-27-18-9-7-6-8-14(18)10-11-20(24)23-17-13-19(26-3)15(12-16(17)22)21(25)28-5-2/h6-13H,4-5H2,1-3H3,(H,23,24)/b11-10+
InChIKeyNGRPFSLOTDHKQT-ZHACJKMWSA-N
MW403.86 g/mol
LogP4.58
Rot. Bonds8

About ethyl 5-chloro-4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-2-methoxybenzoate

ethyl 5-chloro-4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-2-methoxybenzoate (PubChem CID 19229234) has the molecular formula C21H22ClNO5 and a molecular weight of 403.86 g/mol. Its IUPAC name is ethyl 5-chloro-4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-2-methoxybenzoate.

Molecular Properties

Compound Nameethyl 5-chloro-4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-2-methoxybenzoate
PubChem CID19229234
Molecular FormulaC21H22ClNO5
Molecular Weight403.86 g/mol
Exact Mass403.12
IUPAC Nameethyl 5-chloro-4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-2-methoxybenzoate
SMILESCCOC(=O)c1cc(Cl)c(NC(=O)/C=C/c2ccccc2OCC)cc1OC
InChIInChI=1S/C21H22ClNO5/c1-4-27-18-9-7-6-8-14(18)10-11-20(24)23-17-13-19(26-3)15(12-16(17)22)21(25)28-5-2/h6-13H,4-5H2,1-3H3,(H,23,24)/b11-10+
InChIKeyNGRPFSLOTDHKQT-ZHACJKMWSA-N
XLogP4.58
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2,5-dimethoxyphenyl)-3-(2-ethoxyphenyl)prop-2-enamide
CID 5226614
ethyl 5-chloro-4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxybenzoate
CID 19227052
ethyl 5-chloro-2-methoxy-4-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19226877
methyl 4-chloro-3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 29454929
ethyl 5-chloro-2-methoxy-4-[[2-(2-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 19228034
ethyl 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoate
CID 692627
3-(2-chlorophenyl)-N-(2-ethoxyphenyl)prop-2-enamide
CID 692550
(E)-3-(2-chlorophenyl)-N-(2-ethoxyphenyl)prop-2-enamide
CID 5339096
methyl 5-chloro-4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-2-methoxybenzoate
CID 1183481
ethyl 5-chloro-4-[(3-chlorobenzoyl)amino]-2-methoxybenzoate
CID 19226453
ethyl 5-chloro-4-[(3-fluorobenzoyl)amino]-2-methoxybenzoate
CID 19229022
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 734246

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-2-methoxybenzoate?
The IUPAC name of ethyl 5-chloro-4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-2-methoxybenzoate (CID 19229234) is ethyl 5-chloro-4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-2-methoxybenzoate.
What is the SMILES notation for ethyl 5-chloro-4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-2-methoxybenzoate?
The canonical SMILES for ethyl 5-chloro-4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-2-methoxybenzoate is CCOC(=O)c1cc(Cl)c(NC(=O)/C=C/c2ccccc2OCC)cc1OC.
What is the InChIKey of ethyl 5-chloro-4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-2-methoxybenzoate?
The InChIKey is NGRPFSLOTDHKQT-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H22ClNO5/c1-4-27-18-9-7-6-8-14(18)10-11-20(24)23-17-13-19(26-3)15(12-16(17)22)21(25)28-5-2/h6-13H,4-5H2,1-3H3,(H,23,24)/b11-10+.
What are the key properties of ethyl 5-chloro-4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-2-methoxybenzoate?
ethyl 5-chloro-4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-2-methoxybenzoate has a molecular weight of 403.86 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-2-methoxybenzoate is sourced from PubChem (CID 19229234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).