methyl 4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-methylbenzoate

C21H23NO5 — CID 35249748

IUPACmethyl 4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-methylbenzoate
SMILESCCOc1ccc(/C=C/C(=O)Nc2ccc(C(=O)OC)cc2C)cc1OC
InChIInChI=1S/C21H23NO5/c1-5-27-18-10-6-15(13-19(18)25-3)7-11-20(23)22-17-9-8-16(12-14(17)2)21(24)26-4/h6-13H,5H2,1-4H3,(H,22,23)/b11-7+
InChIKeyCDZSFKODIOMAFE-YRNVUSSQSA-N
MW369.42 g/mol
LogP3.84
Rot. Bonds7

About methyl 4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-methylbenzoate

methyl 4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-methylbenzoate (PubChem CID 35249748) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is methyl 4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-methylbenzoate
PubChem CID35249748
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Namemethyl 4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-methylbenzoate
SMILESCCOc1ccc(/C=C/C(=O)Nc2ccc(C(=O)OC)cc2C)cc1OC
InChIInChI=1S/C21H23NO5/c1-5-27-18-10-6-15(13-19(18)25-3)7-11-20(23)22-17-9-8-16(12-14(17)2)21(24)26-4/h6-13H,5H2,1-4H3,(H,22,23)/b11-7+
InChIKeyCDZSFKODIOMAFE-YRNVUSSQSA-N
XLogP3.84
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-methylbenzoate with MolForge

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Related Compounds

4-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbenzoic acid
CID 45383023
(E)-N-(4-chloro-2-methylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 8780190
(E)-N-(4-bromo-2-methylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 9410498
3-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
CID 28686572
3-(3,4-diethoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 732806
methyl 4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbenzoate
CID 36928861
4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzamide
CID 719545
N-(2-chlorophenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 5073679
N-[2,5-diethoxy-4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 19185153
methyl 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methylbenzoate
CID 4811539
methyl 3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylbenzoate
CID 8920139
(E)-N-(5-cyano-2-methoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 49183329

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-methylbenzoate?
The IUPAC name of methyl 4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-methylbenzoate (CID 35249748) is methyl 4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-methylbenzoate?
The canonical SMILES for methyl 4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-methylbenzoate is CCOc1ccc(/C=C/C(=O)Nc2ccc(C(=O)OC)cc2C)cc1OC.
What is the InChIKey of methyl 4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-methylbenzoate?
The InChIKey is CDZSFKODIOMAFE-YRNVUSSQSA-N. The full InChI is InChI=1S/C21H23NO5/c1-5-27-18-10-6-15(13-19(18)25-3)7-11-20(23)22-17-9-8-16(12-14(17)2)21(24)26-4/h6-13H,5H2,1-4H3,(H,22,23)/b11-7+.
What are the key properties of methyl 4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-methylbenzoate?
methyl 4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-methylbenzoate has a molecular weight of 369.42 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-methylbenzoate is sourced from PubChem (CID 35249748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).