(E)-2-amino-3-[[4-(2-chlorophenyl)phenyl]methoxy]-3-hydrazinylprop-2-enoic acid

C16H16ClN3O3 — CID 153336943

IUPAC(E)-2-amino-3-[[4-(2-chlorophenyl)phenyl]methoxy]-3-hydrazinylprop-2-enoic acid
SMILESNN/C(OCc1ccc(-c2ccccc2Cl)cc1)=C(\N)C(=O)O
InChIInChI=1S/C16H16ClN3O3/c17-13-4-2-1-3-12(13)11-7-5-10(6-8-11)9-23-15(20-19)14(18)16(21)22/h1-8,20H,9,18-19H2,(H,21,22)/b15-14+
InChIKeyOHCOKZUJUYBDNJ-CCEZHUSRSA-N
MW333.78 g/mol
LogP2.20
Rot. Bonds6

About (E)-2-amino-3-[[4-(2-chlorophenyl)phenyl]methoxy]-3-hydrazinylprop-2-enoic acid

(E)-2-amino-3-[[4-(2-chlorophenyl)phenyl]methoxy]-3-hydrazinylprop-2-enoic acid (PubChem CID 153336943) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is (E)-2-amino-3-[[4-(2-chlorophenyl)phenyl]methoxy]-3-hydrazinylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-amino-3-[[4-(2-chlorophenyl)phenyl]methoxy]-3-hydrazinylprop-2-enoic acid
PubChem CID153336943
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Name(E)-2-amino-3-[[4-(2-chlorophenyl)phenyl]methoxy]-3-hydrazinylprop-2-enoic acid
SMILESNN/C(OCc1ccc(-c2ccccc2Cl)cc1)=C(\N)C(=O)O
InChIInChI=1S/C16H16ClN3O3/c17-13-4-2-1-3-12(13)11-7-5-10(6-8-11)9-23-15(20-19)14(18)16(21)22/h1-8,20H,9,18-19H2,(H,21,22)/b15-14+
InChIKeyOHCOKZUJUYBDNJ-CCEZHUSRSA-N
XLogP2.20
TPSA110.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-2-amino-3-hydrazinyl-3-[[4-(4-methoxyphenyl)phenyl]methoxy]prop-2-enoic acid
CID 153336984
(E)-2-amino-3-hydrazinyl-3-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methoxy]prop-2-enoic acid
CID 153336983
2-[4-(2-chlorophenyl)phenyl]-N-hydroxyacetamide
CID 53315904
methyl 2-amino-3-[4-(2-chlorophenyl)phenyl]propanoate
CID 90923119
(4-phenylphenyl)methyl 2-chlorobenzoate
CID 7866502
(4-phenylphenyl)methyl carbamate
CID 123751479
(E)-2-amino-3-hydrazinyl-3-methoxyprop-2-enoic acid
CID 156563819
4-[4-(2-chlorophenyl)phenyl]-3-methylbutanoic acid
CID 82543182
N-[4-(2-chlorophenyl)phenyl]-2-hydroxyacetamide
CID 54430946
1-(butoxymethyl)-4-(2-chlorophenyl)benzene
CID 3066109
1-[4-(2-chlorophenyl)-2-phenylmethoxyphenyl]ethanone
CID 171037801
decyl 2-[4-(2-chlorophenyl)phenyl]acetate
CID 121325059

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-[[4-(2-chlorophenyl)phenyl]methoxy]-3-hydrazinylprop-2-enoic acid?
The IUPAC name of (E)-2-amino-3-[[4-(2-chlorophenyl)phenyl]methoxy]-3-hydrazinylprop-2-enoic acid (CID 153336943) is (E)-2-amino-3-[[4-(2-chlorophenyl)phenyl]methoxy]-3-hydrazinylprop-2-enoic acid.
What is the SMILES notation for (E)-2-amino-3-[[4-(2-chlorophenyl)phenyl]methoxy]-3-hydrazinylprop-2-enoic acid?
The canonical SMILES for (E)-2-amino-3-[[4-(2-chlorophenyl)phenyl]methoxy]-3-hydrazinylprop-2-enoic acid is NN/C(OCc1ccc(-c2ccccc2Cl)cc1)=C(\N)C(=O)O.
What is the InChIKey of (E)-2-amino-3-[[4-(2-chlorophenyl)phenyl]methoxy]-3-hydrazinylprop-2-enoic acid?
The InChIKey is OHCOKZUJUYBDNJ-CCEZHUSRSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c17-13-4-2-1-3-12(13)11-7-5-10(6-8-11)9-23-15(20-19)14(18)16(21)22/h1-8,20H,9,18-19H2,(H,21,22)/b15-14+.
What are the key properties of (E)-2-amino-3-[[4-(2-chlorophenyl)phenyl]methoxy]-3-hydrazinylprop-2-enoic acid?
(E)-2-amino-3-[[4-(2-chlorophenyl)phenyl]methoxy]-3-hydrazinylprop-2-enoic acid has a molecular weight of 333.78 g/mol, XLogP of 2.20, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-3-[[4-(2-chlorophenyl)phenyl]methoxy]-3-hydrazinylprop-2-enoic acid is sourced from PubChem (CID 153336943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).