4-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbenzoic acid

C20H21NO5 — CID 45383023

IUPAC4-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbenzoic acid
SMILESCCOc1cc(/C=C/C(=O)Nc2ccc(C(=O)O)cc2C)ccc1OC
InChIInChI=1S/C20H21NO5/c1-4-26-18-12-14(5-9-17(18)25-3)6-10-19(22)21-16-8-7-15(20(23)24)11-13(16)2/h5-12H,4H2,1-3H3,(H,21,22)(H,23,24)/b10-6+
InChIKeyQEZIILSGFWCGOF-UXBLZVDNSA-N
MW355.39 g/mol
LogP3.75
Rot. Bonds7

About 4-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbenzoic acid

4-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbenzoic acid (PubChem CID 45383023) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 4-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbenzoic acid
PubChem CID45383023
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name4-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbenzoic acid
SMILESCCOc1cc(/C=C/C(=O)Nc2ccc(C(=O)O)cc2C)ccc1OC
InChIInChI=1S/C20H21NO5/c1-4-26-18-12-14(5-9-17(18)25-3)6-10-19(22)21-16-8-7-15(20(23)24)11-13(16)2/h5-12H,4H2,1-3H3,(H,21,22)(H,23,24)/b10-6+
InChIKeyQEZIILSGFWCGOF-UXBLZVDNSA-N
XLogP3.75
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-methylbenzoate
CID 35249748
(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
N-(2-chloro-4-methoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 103598924
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 51161619
4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzamide
CID 719545
(E)-N-(2-butoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 166162419
N-[2,5-diethoxy-4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 19185153
3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzamide
CID 51152920
2-[4-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]phenyl]acetic acid
CID 45346201

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbenzoic acid?
The IUPAC name of 4-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbenzoic acid (CID 45383023) is 4-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbenzoic acid?
The canonical SMILES for 4-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbenzoic acid is CCOc1cc(/C=C/C(=O)Nc2ccc(C(=O)O)cc2C)ccc1OC.
What is the InChIKey of 4-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbenzoic acid?
The InChIKey is QEZIILSGFWCGOF-UXBLZVDNSA-N. The full InChI is InChI=1S/C20H21NO5/c1-4-26-18-12-14(5-9-17(18)25-3)6-10-19(22)21-16-8-7-15(20(23)24)11-13(16)2/h5-12H,4H2,1-3H3,(H,21,22)(H,23,24)/b10-6+.
What are the key properties of 4-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbenzoic acid?
4-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbenzoic acid has a molecular weight of 355.39 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbenzoic acid is sourced from PubChem (CID 45383023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).