(E)-2-benzamido-3-(2,4-dimethoxy-6-methylphenyl)prop-2-enoic acid

C19H19NO5 — CID 45049758

IUPAC(E)-2-benzamido-3-(2,4-dimethoxy-6-methylphenyl)prop-2-enoic acid
SMILESCOc1cc(C)c(/C=C(/NC(=O)c2ccccc2)C(=O)O)c(OC)c1
InChIInChI=1S/C19H19NO5/c1-12-9-14(24-2)10-17(25-3)15(12)11-16(19(22)23)20-18(21)13-7-5-4-6-8-13/h4-11H,1-3H3,(H,20,21)(H,22,23)/b16-11+
InChIKeyRIQYZGLBZDWGJX-LFIBNONCSA-N
MW341.36 g/mol
LogP2.87
Rot. Bonds6

About (E)-2-benzamido-3-(2,4-dimethoxy-6-methylphenyl)prop-2-enoic acid

(E)-2-benzamido-3-(2,4-dimethoxy-6-methylphenyl)prop-2-enoic acid (PubChem CID 45049758) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is (E)-2-benzamido-3-(2,4-dimethoxy-6-methylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-benzamido-3-(2,4-dimethoxy-6-methylphenyl)prop-2-enoic acid
PubChem CID45049758
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name(E)-2-benzamido-3-(2,4-dimethoxy-6-methylphenyl)prop-2-enoic acid
SMILESCOc1cc(C)c(/C=C(/NC(=O)c2ccccc2)C(=O)O)c(OC)c1
InChIInChI=1S/C19H19NO5/c1-12-9-14(24-2)10-17(25-3)15(12)11-16(19(22)23)20-18(21)13-7-5-4-6-8-13/h4-11H,1-3H3,(H,20,21)(H,22,23)/b16-11+
InChIKeyRIQYZGLBZDWGJX-LFIBNONCSA-N
XLogP2.87
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.87
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

(E)-2-benzamido-3-[4-(2-chloro-5-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 22148439
(E)-2-benzamido-3-(2,4,6-trimethylpyrimidin-5-yl)prop-2-enoic acid
CID 134999815
(E)-2-benzamido-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 6209896
(E)-2-benzamido-3-[3-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 22148719
2-benzamido-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoic acid
CID 4768649
(E)-2-[(4-methylbenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 2282303
(E)-2-benzamidobut-2-enoic acid
CID 15472529
(E)-2-benzamido-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoic acid
CID 6209846
N-[(E)-(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]benzamide
CID 135615813
2-benzamido-3-(2-methoxyphenyl)prop-2-enoate
CID 3610354
N-[3-(dimethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 740454
(E)-2-benzamido-3-(4-phenoxyphenyl)prop-2-enoic acid
CID 22148195

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzamido-3-(2,4-dimethoxy-6-methylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-benzamido-3-(2,4-dimethoxy-6-methylphenyl)prop-2-enoic acid (CID 45049758) is (E)-2-benzamido-3-(2,4-dimethoxy-6-methylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-benzamido-3-(2,4-dimethoxy-6-methylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-benzamido-3-(2,4-dimethoxy-6-methylphenyl)prop-2-enoic acid is COc1cc(C)c(/C=C(/NC(=O)c2ccccc2)C(=O)O)c(OC)c1.
What is the InChIKey of (E)-2-benzamido-3-(2,4-dimethoxy-6-methylphenyl)prop-2-enoic acid?
The InChIKey is RIQYZGLBZDWGJX-LFIBNONCSA-N. The full InChI is InChI=1S/C19H19NO5/c1-12-9-14(24-2)10-17(25-3)15(12)11-16(19(22)23)20-18(21)13-7-5-4-6-8-13/h4-11H,1-3H3,(H,20,21)(H,22,23)/b16-11+.
What are the key properties of (E)-2-benzamido-3-(2,4-dimethoxy-6-methylphenyl)prop-2-enoic acid?
(E)-2-benzamido-3-(2,4-dimethoxy-6-methylphenyl)prop-2-enoic acid has a molecular weight of 341.36 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzamido-3-(2,4-dimethoxy-6-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 45049758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).