4,5-dimethoxy-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid

C18H17NO5 — CID 804546

IUPAC4,5-dimethoxy-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
SMILESCOc1cc(NC(=O)/C=C/c2ccccc2)c(C(=O)O)cc1OC
InChIInChI=1S/C18H17NO5/c1-23-15-10-13(18(21)22)14(11-16(15)24-2)19-17(20)9-8-12-6-4-3-5-7-12/h3-11H,1-2H3,(H,19,20)(H,21,22)/b9-8+
InChIKeyFGZGCVSPYBKHEQ-CMDGGOBGSA-N
MW327.34 g/mol
LogP3.05
Rot. Bonds6

About 4,5-dimethoxy-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid

4,5-dimethoxy-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid (PubChem CID 804546) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 4,5-dimethoxy-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4,5-dimethoxy-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
PubChem CID804546
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name4,5-dimethoxy-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
SMILESCOc1cc(NC(=O)/C=C/c2ccccc2)c(C(=O)O)cc1OC
InChIInChI=1S/C18H17NO5/c1-23-15-10-13(18(21)22)14(11-16(15)24-2)19-17(20)9-8-12-6-4-3-5-7-12/h3-11H,1-2H3,(H,19,20)(H,21,22)/b9-8+
InChIKeyFGZGCVSPYBKHEQ-CMDGGOBGSA-N
XLogP3.05
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.05
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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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4,5-dimethoxy-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid (CID 804546) is 4,5-dimethoxy-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4,5-dimethoxy-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4,5-dimethoxy-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid is COc1cc(NC(=O)/C=C/c2ccccc2)c(C(=O)O)cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid?
The InChIKey is FGZGCVSPYBKHEQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H17NO5/c1-23-15-10-13(18(21)22)14(11-16(15)24-2)19-17(20)9-8-12-6-4-3-5-7-12/h3-11H,1-2H3,(H,19,20)(H,21,22)/b9-8+.
What are the key properties of 4,5-dimethoxy-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid?
4,5-dimethoxy-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid has a molecular weight of 327.34 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 804546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).