4-methoxy-3-[[(E)-3-phenylprop-2-enyl]amino]benzoic acid

C17H17NO3 — CID 17058701

IUPAC4-methoxy-3-[[(E)-3-phenylprop-2-enyl]amino]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC/C=C/c1ccccc1
InChIInChI=1S/C17H17NO3/c1-21-16-10-9-14(17(19)20)12-15(16)18-11-5-8-13-6-3-2-4-7-13/h2-10,12,18H,11H2,1H3,(H,19,20)/b8-5+
InChIKeyFTPULZOWYIRXSH-VMPITWQZSA-N
MW283.33 g/mol
LogP3.52
Rot. Bonds6

About 4-methoxy-3-[[(E)-3-phenylprop-2-enyl]amino]benzoic acid

4-methoxy-3-[[(E)-3-phenylprop-2-enyl]amino]benzoic acid (PubChem CID 17058701) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-methoxy-3-[[(E)-3-phenylprop-2-enyl]amino]benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-[[(E)-3-phenylprop-2-enyl]amino]benzoic acid
PubChem CID17058701
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name4-methoxy-3-[[(E)-3-phenylprop-2-enyl]amino]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC/C=C/c1ccccc1
InChIInChI=1S/C17H17NO3/c1-21-16-10-9-14(17(19)20)12-15(16)18-11-5-8-13-6-3-2-4-7-13/h2-10,12,18H,11H2,1H3,(H,19,20)/b8-5+
InChIKeyFTPULZOWYIRXSH-VMPITWQZSA-N
XLogP3.52
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(Z)-3-(4-chlorophenyl)prop-2-enyl]amino]-4-methoxybenzoic acid
CID 98339863
2,4-dimethoxy-N-[(E)-3-phenylprop-2-enyl]aniline
CID 11414530
3-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-4-methylbenzoic acid
CID 17058326
3-[2-(tert-butylamino)ethylamino]-4-methoxybenzoic acid
CID 107445657
(3-chloro-4-methoxyphenyl)-[3-[[(E)-3-phenylprop-2-enyl]amino]-1-benzofuran-2-yl]methanone
CID 110827505
3-[(4-fluorophenyl)methylamino]-4-methoxybenzoic acid
CID 17058964
4-methoxy-3-(3-methylsulfanylpropylamino)benzoic acid
CID 55229746
4-methoxy-3-(naphthalene-1-carbonylamino)benzoic acid
CID 28668454
3-[(5-ethylfuran-2-yl)methylamino]-4-methoxybenzoic acid
CID 63742283
4-methoxy-3-(prop-2-enylcarbamoylamino)benzoic acid
CID 63742260
4-methoxy-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472191
3-[[4-(diethylamino)phenyl]methylamino]-4-methoxybenzoic acid
CID 17058715

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[[(E)-3-phenylprop-2-enyl]amino]benzoic acid?
The IUPAC name of 4-methoxy-3-[[(E)-3-phenylprop-2-enyl]amino]benzoic acid (CID 17058701) is 4-methoxy-3-[[(E)-3-phenylprop-2-enyl]amino]benzoic acid.
What is the SMILES notation for 4-methoxy-3-[[(E)-3-phenylprop-2-enyl]amino]benzoic acid?
The canonical SMILES for 4-methoxy-3-[[(E)-3-phenylprop-2-enyl]amino]benzoic acid is COc1ccc(C(=O)O)cc1NC/C=C/c1ccccc1.
What is the InChIKey of 4-methoxy-3-[[(E)-3-phenylprop-2-enyl]amino]benzoic acid?
The InChIKey is FTPULZOWYIRXSH-VMPITWQZSA-N. The full InChI is InChI=1S/C17H17NO3/c1-21-16-10-9-14(17(19)20)12-15(16)18-11-5-8-13-6-3-2-4-7-13/h2-10,12,18H,11H2,1H3,(H,19,20)/b8-5+.
What are the key properties of 4-methoxy-3-[[(E)-3-phenylprop-2-enyl]amino]benzoic acid?
4-methoxy-3-[[(E)-3-phenylprop-2-enyl]amino]benzoic acid has a molecular weight of 283.33 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[[(E)-3-phenylprop-2-enyl]amino]benzoic acid is sourced from PubChem (CID 17058701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).