2-[3-(3-chlorophenyl)propoxyamino]but-2-enoic acid

C13H16ClNO3 — CID 56986382

IUPAC2-[3-(3-chlorophenyl)propoxyamino]but-2-enoic acid
SMILESCC=C(NOCCCc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C13H16ClNO3/c1-2-12(13(16)17)15-18-8-4-6-10-5-3-7-11(14)9-10/h2-3,5,7,9,15H,4,6,8H2,1H3,(H,16,17)
InChIKeyZYYOLSMVDKPYCF-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.78
Rot. Bonds7

About 2-[3-(3-chlorophenyl)propoxyamino]but-2-enoic acid

2-[3-(3-chlorophenyl)propoxyamino]but-2-enoic acid (PubChem CID 56986382) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-[3-(3-chlorophenyl)propoxyamino]but-2-enoic acid.

Molecular Properties

Compound Name2-[3-(3-chlorophenyl)propoxyamino]but-2-enoic acid
PubChem CID56986382
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name2-[3-(3-chlorophenyl)propoxyamino]but-2-enoic acid
SMILESCC=C(NOCCCc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C13H16ClNO3/c1-2-12(13(16)17)15-18-8-4-6-10-5-3-7-11(14)9-10/h2-3,5,7,9,15H,4,6,8H2,1H3,(H,16,17)
InChIKeyZYYOLSMVDKPYCF-UHFFFAOYSA-N
XLogP2.78
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-[3-(3-Chlorophenyl)propoxyamino]-3-fluoroprop-2-enoic acid
CID 57066695
2-[3-(3-Chlorophenyl)prop-2-enoxyamino]-3-fluoroprop-2-enoic acid
CID 57121690
2-[3-(3,5-Dichlorophenyl)prop-2-enoxyamino]prop-2-enoic acid
CID 56609109
2-[3-(2-Chlorophenyl)prop-2-enoxyamino]prop-2-enoic acid
CID 56612000
2-[3-(5-Chloro-2-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid
CID 56620641
2-(4-Phenylbutoxyamino)prop-2-enoic acid
CID 56628891
2-(3-Phenylpropoxyamino)prop-2-enoic acid
CID 56631637
2-[3-(4-Chlorophenyl)prop-2-enoxyamino]prop-2-enoic acid
CID 56637946
2-(3-Phenylpropoxyamino)but-2-enoic acid
CID 56996115
2-[5-(3-Chlorophenyl)pentoxyamino]prop-2-enoic acid
CID 57026846
2-[3-(4-Chlorophenyl)propoxyamino]prop-2-enoic acid
CID 57054088
2-[(2-Chloro-3-phenylpropoxy)amino]prop-2-enoic acid
CID 57127428

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chlorophenyl)propoxyamino]but-2-enoic acid?
The IUPAC name of 2-[3-(3-chlorophenyl)propoxyamino]but-2-enoic acid (CID 56986382) is 2-[3-(3-chlorophenyl)propoxyamino]but-2-enoic acid.
What is the SMILES notation for 2-[3-(3-chlorophenyl)propoxyamino]but-2-enoic acid?
The canonical SMILES for 2-[3-(3-chlorophenyl)propoxyamino]but-2-enoic acid is CC=C(NOCCCc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of 2-[3-(3-chlorophenyl)propoxyamino]but-2-enoic acid?
The InChIKey is ZYYOLSMVDKPYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-2-12(13(16)17)15-18-8-4-6-10-5-3-7-11(14)9-10/h2-3,5,7,9,15H,4,6,8H2,1H3,(H,16,17).
What are the key properties of 2-[3-(3-chlorophenyl)propoxyamino]but-2-enoic acid?
2-[3-(3-chlorophenyl)propoxyamino]but-2-enoic acid has a molecular weight of 269.73 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chlorophenyl)propoxyamino]but-2-enoic acid is sourced from PubChem (CID 56986382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).