ethyl 3-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoate

C24H22N2O4 — CID 39471203

IUPACethyl 3-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)/C=C/c2ccc(OCc3cccnc3)cc2)c1
InChIInChI=1S/C24H22N2O4/c1-2-29-24(28)20-6-3-7-21(15-20)26-23(27)13-10-18-8-11-22(12-9-18)30-17-19-5-4-14-25-16-19/h3-16H,2,17H2,1H3,(H,26,27)/b13-10+
InChIKeyGCESCQURBOFQIB-JLHYYAGUSA-N
MW402.45 g/mol
LogP4.49
Rot. Bonds8

About ethyl 3-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoate

ethyl 3-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoate (PubChem CID 39471203) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is ethyl 3-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoate
PubChem CID39471203
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Nameethyl 3-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)/C=C/c2ccc(OCc3cccnc3)cc2)c1
InChIInChI=1S/C24H22N2O4/c1-2-29-24(28)20-6-3-7-21(15-20)26-23(27)13-10-18-8-11-22(12-9-18)30-17-19-5-4-14-25-16-19/h3-16H,2,17H2,1H3,(H,26,27)/b13-10+
InChIKeyGCESCQURBOFQIB-JLHYYAGUSA-N
XLogP4.49
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.49
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

ethyl 3-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate
CID 4138200
ethyl 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 890217
ethyl 3-[3-(4-methoxyphenyl)prop-2-enoylamino]benzoate
CID 890216
ethyl 3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate
CID 4181122
(E)-N-(3-acetylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 797467
2,4-difluoro-5-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzamide
CID 56570754
(E)-N-(3-ethoxyphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227150
ethyl 3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 9228215
methyl 2-phenyl-2-[3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoylamino]acetate
CID 76878914
ethyl 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]pyridine-4-carboxylate
CID 108755527
ethyl 2-[3-[[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenoxy]pyridine-3-carboxylate
CID 44764877
(E)-N-(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
CID 167900342

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 3-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoate (CID 39471203) is ethyl 3-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)/C=C/c2ccc(OCc3cccnc3)cc2)c1.
What is the InChIKey of ethyl 3-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoate?
The InChIKey is GCESCQURBOFQIB-JLHYYAGUSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-2-29-24(28)20-6-3-7-21(15-20)26-23(27)13-10-18-8-11-22(12-9-18)30-17-19-5-4-14-25-16-19/h3-16H,2,17H2,1H3,(H,26,27)/b13-10+.
What are the key properties of ethyl 3-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoate?
ethyl 3-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoate has a molecular weight of 402.45 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 39471203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).