ethyl 5-chloro-2-methoxy-4-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]benzoate

C23H26ClNO6 — CID 19226877

IUPACethyl 5-chloro-2-methoxy-4-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCCCOc1ccc(/C=C/C(=O)Nc2cc(OC)c(C(=O)OCC)cc2Cl)cc1OC
InChIInChI=1S/C23H26ClNO6/c1-5-11-31-19-9-7-15(12-21(19)29-4)8-10-22(26)25-18-14-20(28-3)16(13-17(18)24)23(27)30-6-2/h7-10,12-14H,5-6,11H2,1-4H3,(H,25,26)/b10-8+
InChIKeyKZAQQOYDZVLCQS-CSKARUKUSA-N
MW447.92 g/mol
LogP4.97
Rot. Bonds10

About ethyl 5-chloro-2-methoxy-4-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]benzoate

ethyl 5-chloro-2-methoxy-4-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 19226877) has the molecular formula C23H26ClNO6 and a molecular weight of 447.92 g/mol. Its IUPAC name is ethyl 5-chloro-2-methoxy-4-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 5-chloro-2-methoxy-4-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]benzoate
PubChem CID19226877
Molecular FormulaC23H26ClNO6
Molecular Weight447.92 g/mol
Exact Mass447.14
IUPAC Nameethyl 5-chloro-2-methoxy-4-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCCCOc1ccc(/C=C/C(=O)Nc2cc(OC)c(C(=O)OCC)cc2Cl)cc1OC
InChIInChI=1S/C23H26ClNO6/c1-5-11-31-19-9-7-15(12-21(19)29-4)8-10-22(26)25-18-14-20(28-3)16(13-17(18)24)23(27)30-6-2/h7-10,12-14H,5-6,11H2,1-4H3,(H,25,26)/b10-8+
InChIKeyKZAQQOYDZVLCQS-CSKARUKUSA-N
XLogP4.97
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 5-chloro-2-methoxy-4-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]benzoate with MolForge

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Related Compounds

ethyl 5-chloro-4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxybenzoate
CID 19227052
N-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 4224141
ethyl 5-chloro-4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-2-methoxybenzoate
CID 19229234
methyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 4224140
methyl 5-chloro-4-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]-2-methoxybenzoate
CID 4691963
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1219697
diethyl 5-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 6271718
N-(2-fluorophenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 5127825
N-(2-chlorophenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 5073679
propyl 4-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 3440541
N-(3-chlorophenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 3477452
ethyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3442024

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-2-methoxy-4-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 5-chloro-2-methoxy-4-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]benzoate (CID 19226877) is ethyl 5-chloro-2-methoxy-4-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 5-chloro-2-methoxy-4-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 5-chloro-2-methoxy-4-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]benzoate is CCCOc1ccc(/C=C/C(=O)Nc2cc(OC)c(C(=O)OCC)cc2Cl)cc1OC.
What is the InChIKey of ethyl 5-chloro-2-methoxy-4-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is KZAQQOYDZVLCQS-CSKARUKUSA-N. The full InChI is InChI=1S/C23H26ClNO6/c1-5-11-31-19-9-7-15(12-21(19)29-4)8-10-22(26)25-18-14-20(28-3)16(13-17(18)24)23(27)30-6-2/h7-10,12-14H,5-6,11H2,1-4H3,(H,25,26)/b10-8+.
What are the key properties of ethyl 5-chloro-2-methoxy-4-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]benzoate?
ethyl 5-chloro-2-methoxy-4-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 447.92 g/mol, XLogP of 4.97, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-2-methoxy-4-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 19226877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).