2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-methylamino]benzoic acid

C18H17NO4 — CID 2348079

IUPAC2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-methylamino]benzoic acid
SMILESCOc1ccc(/C=C/C(=O)N(C)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C18H17NO4/c1-19(16-6-4-3-5-15(16)18(21)22)17(20)12-9-13-7-10-14(23-2)11-8-13/h3-12H,1-2H3,(H,21,22)/b12-9+
InChIKeyGAFUVHKMKJLBPP-FMIVXFBMSA-N
MW311.34 g/mol
LogP3.07
Rot. Bonds5

About 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-methylamino]benzoic acid

2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-methylamino]benzoic acid (PubChem CID 2348079) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-methylamino]benzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-methylamino]benzoic acid
PubChem CID2348079
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-methylamino]benzoic acid
SMILESCOc1ccc(/C=C/C(=O)N(C)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C18H17NO4/c1-19(16-6-4-3-5-15(16)18(21)22)17(20)12-9-13-7-10-14(23-2)11-8-13/h3-12H,1-2H3,(H,21,22)/b12-9+
InChIKeyGAFUVHKMKJLBPP-FMIVXFBMSA-N
XLogP3.07
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-methylamino]benzoic acid?
The IUPAC name of 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-methylamino]benzoic acid (CID 2348079) is 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-methylamino]benzoic acid.
What is the SMILES notation for 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-methylamino]benzoic acid?
The canonical SMILES for 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-methylamino]benzoic acid is COc1ccc(/C=C/C(=O)N(C)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-methylamino]benzoic acid?
The InChIKey is GAFUVHKMKJLBPP-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H17NO4/c1-19(16-6-4-3-5-15(16)18(21)22)17(20)12-9-13-7-10-14(23-2)11-8-13/h3-12H,1-2H3,(H,21,22)/b12-9+.
What are the key properties of 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-methylamino]benzoic acid?
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-methylamino]benzoic acid has a molecular weight of 311.34 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-methylamino]benzoic acid is sourced from PubChem (CID 2348079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).