2-[5-(3-chlorophenyl)pentoxyamino]prop-2-enoic acid

C14H18ClNO3 — CID 57026846

IUPAC2-[5-(3-chlorophenyl)pentoxyamino]prop-2-enoic acid
SMILESC=C(NOCCCCCc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C14H18ClNO3/c1-11(14(17)18)16-19-9-4-2-3-6-12-7-5-8-13(15)10-12/h5,7-8,10,16H,1-4,6,9H2,(H,17,18)
InChIKeySHBVJENTHFAUPR-UHFFFAOYSA-N
MW283.76 g/mol
LogP3.17
Rot. Bonds9

About 2-[5-(3-chlorophenyl)pentoxyamino]prop-2-enoic acid

2-[5-(3-chlorophenyl)pentoxyamino]prop-2-enoic acid (PubChem CID 57026846) has the molecular formula C14H18ClNO3 and a molecular weight of 283.76 g/mol. Its IUPAC name is 2-[5-(3-chlorophenyl)pentoxyamino]prop-2-enoic acid.

Molecular Properties

Compound Name2-[5-(3-chlorophenyl)pentoxyamino]prop-2-enoic acid
PubChem CID57026846
Molecular FormulaC14H18ClNO3
Molecular Weight283.76 g/mol
Exact Mass283.10
IUPAC Name2-[5-(3-chlorophenyl)pentoxyamino]prop-2-enoic acid
SMILESC=C(NOCCCCCc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C14H18ClNO3/c1-11(14(17)18)16-19-9-4-2-3-6-12-7-5-8-13(15)10-12/h5,7-8,10,16H,1-4,6,9H2,(H,17,18)
InChIKeySHBVJENTHFAUPR-UHFFFAOYSA-N
XLogP3.17
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 53.17
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

3-Fluoro-2-(3-phenylpropoxyamino)prop-2-enoic acid
CID 57006862
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-(2-Phenylethoxyamino)prop-2-enoic acid
CID 56981541
2-[3-(3-Chlorophenyl)propoxyamino]but-2-enoic acid
CID 56986382
2-(3-Phenylpropoxyamino)but-2-enoic acid
CID 56996115

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chlorophenyl)pentoxyamino]prop-2-enoic acid?
The IUPAC name of 2-[5-(3-chlorophenyl)pentoxyamino]prop-2-enoic acid (CID 57026846) is 2-[5-(3-chlorophenyl)pentoxyamino]prop-2-enoic acid.
What is the SMILES notation for 2-[5-(3-chlorophenyl)pentoxyamino]prop-2-enoic acid?
The canonical SMILES for 2-[5-(3-chlorophenyl)pentoxyamino]prop-2-enoic acid is C=C(NOCCCCCc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of 2-[5-(3-chlorophenyl)pentoxyamino]prop-2-enoic acid?
The InChIKey is SHBVJENTHFAUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-11(14(17)18)16-19-9-4-2-3-6-12-7-5-8-13(15)10-12/h5,7-8,10,16H,1-4,6,9H2,(H,17,18).
What are the key properties of 2-[5-(3-chlorophenyl)pentoxyamino]prop-2-enoic acid?
2-[5-(3-chlorophenyl)pentoxyamino]prop-2-enoic acid has a molecular weight of 283.76 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chlorophenyl)pentoxyamino]prop-2-enoic acid is sourced from PubChem (CID 57026846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).