3-[4-[(2,4-diaminophenyl)methoxy]phenyl]prop-2-enoic acid

C16H16N2O3 — CID 174686439

IUPAC3-[4-[(2,4-diaminophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESNc1ccc(COc2ccc(C=CC(=O)O)cc2)c(N)c1
InChIInChI=1S/C16H16N2O3/c17-13-5-4-12(15(18)9-13)10-21-14-6-1-11(2-7-14)3-8-16(19)20/h1-9H,10,17-18H2,(H,19,20)
InChIKeyRCJVKMBHMHMBGF-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.53
Rot. Bonds5

About 3-[4-[(2,4-diaminophenyl)methoxy]phenyl]prop-2-enoic acid

3-[4-[(2,4-diaminophenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 174686439) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 3-[4-[(2,4-diaminophenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(2,4-diaminophenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID174686439
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name3-[4-[(2,4-diaminophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESNc1ccc(COc2ccc(C=CC(=O)O)cc2)c(N)c1
InChIInChI=1S/C16H16N2O3/c17-13-5-4-12(15(18)9-13)10-21-14-6-1-11(2-7-14)3-8-16(19)20/h1-9H,10,17-18H2,(H,19,20)
InChIKeyRCJVKMBHMHMBGF-UHFFFAOYSA-N
XLogP2.53
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 61029647
3-[3-fluoro-4-(phenoxymethyl)phenyl]prop-2-enoic acid
CID 76908633
(E)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6065791
3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoic acid
CID 900836
2-(2,4-diaminophenyl)ethyl (E)-3-[4-(4-methoxyphenyl)phenyl]prop-2-enoate
CID 144577600
(E)-3-[4-[(4-iodophenyl)methoxy]phenyl]prop-2-enoic acid
CID 17245134
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
[4-[(E)-3-[(2,4-diaminophenyl)methylamino]-3-oxoprop-1-enyl]phenyl] cyanate
CID 90065988
3-[4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 2763529
3-[4-(4-aminobenzoyl)oxyphenyl]prop-2-enoic acid
CID 126495558
1-(4-aminophenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 53405756
[4-[4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-benzoylbenzoate
CID 90373399

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,4-diaminophenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(2,4-diaminophenyl)methoxy]phenyl]prop-2-enoic acid (CID 174686439) is 3-[4-[(2,4-diaminophenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(2,4-diaminophenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(2,4-diaminophenyl)methoxy]phenyl]prop-2-enoic acid is Nc1ccc(COc2ccc(C=CC(=O)O)cc2)c(N)c1.
What is the InChIKey of 3-[4-[(2,4-diaminophenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is RCJVKMBHMHMBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c17-13-5-4-12(15(18)9-13)10-21-14-6-1-11(2-7-14)3-8-16(19)20/h1-9H,10,17-18H2,(H,19,20).
What are the key properties of 3-[4-[(2,4-diaminophenyl)methoxy]phenyl]prop-2-enoic acid?
3-[4-[(2,4-diaminophenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 284.32 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,4-diaminophenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 174686439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).