2-[[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]amino]benzoic acid

C20H21NO5 — CID 89064883

IUPAC2-[[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCCCOc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1OC
InChIInChI=1S/C20H21NO5/c1-3-12-26-18-13-14(8-10-17(18)25-2)9-11-19(22)21-16-7-5-4-6-15(16)20(23)24/h4-11,13H,3,12H2,1-2H3,(H,21,22)(H,23,24)/b11-9+
InChIKeyQCDIPOANUSEBDB-PKNBQFBNSA-N
MW355.39 g/mol
LogP3.83
Rot. Bonds8

About 2-[[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]amino]benzoic acid

2-[[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 89064883) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-[[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID89064883
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name2-[[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCCCOc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1OC
InChIInChI=1S/C20H21NO5/c1-3-12-26-18-13-14(8-10-17(18)25-2)9-11-19(22)21-16-7-5-4-6-15(16)20(23)24/h4-11,13H,3,12H2,1-2H3,(H,21,22)(H,23,24)/b11-9+
InChIKeyQCDIPOANUSEBDB-PKNBQFBNSA-N
XLogP3.83
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.83
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

2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 67889825
methyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 4224140
N-(2-fluorophenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 5127825
(E)-N-(2-butoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 166162419
2-[3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-methoxyphenyl]prop-2-enoylamino]benzoic acid
CID 74334429
2-[[(E)-3-(3-methoxy-4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 175283840
(E)-3-(3-butoxy-4-methoxyphenyl)-N-(2-formylphenyl)prop-2-enamide
CID 89064875
ethane;2-[[(E)-3-[4-[(1-ethyltriazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoic acid
CID 143602565
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1219697
2-[[(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 67889721
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154
2-[3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoylamino]benzamide
CID 4682883

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-[[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]amino]benzoic acid (CID 89064883) is 2-[[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]amino]benzoic acid is CCCOc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1OC.
What is the InChIKey of 2-[[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is QCDIPOANUSEBDB-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H21NO5/c1-3-12-26-18-13-14(8-10-17(18)25-2)9-11-19(22)21-16-7-5-4-6-15(16)20(23)24/h4-11,13H,3,12H2,1-2H3,(H,21,22)(H,23,24)/b11-9+.
What are the key properties of 2-[[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]amino]benzoic acid?
2-[[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 355.39 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 89064883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).