methyl (E)-3-[4-[(5-chloro-2-hydroxyphenyl)methylamino]phenyl]prop-2-enoate

C17H16ClNO3 — CID 127051384

IUPACmethyl (E)-3-[4-[(5-chloro-2-hydroxyphenyl)methylamino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(NCc2cc(Cl)ccc2O)cc1
InChIInChI=1S/C17H16ClNO3/c1-22-17(21)9-4-12-2-6-15(7-3-12)19-11-13-10-14(18)5-8-16(13)20/h2-10,19-20H,11H2,1H3/b9-4+
InChIKeyYGKCZGNIQZQRCN-RUDMXATFSA-N
MW317.77 g/mol
LogP3.84
Rot. Bonds5

About methyl (E)-3-[4-[(5-chloro-2-hydroxyphenyl)methylamino]phenyl]prop-2-enoate

methyl (E)-3-[4-[(5-chloro-2-hydroxyphenyl)methylamino]phenyl]prop-2-enoate (PubChem CID 127051384) has the molecular formula C17H16ClNO3 and a molecular weight of 317.77 g/mol. Its IUPAC name is methyl (E)-3-[4-[(5-chloro-2-hydroxyphenyl)methylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[(5-chloro-2-hydroxyphenyl)methylamino]phenyl]prop-2-enoate
PubChem CID127051384
Molecular FormulaC17H16ClNO3
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC Namemethyl (E)-3-[4-[(5-chloro-2-hydroxyphenyl)methylamino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(NCc2cc(Cl)ccc2O)cc1
InChIInChI=1S/C17H16ClNO3/c1-22-17(21)9-4-12-2-6-15(7-3-12)19-11-13-10-14(18)5-8-16(13)20/h2-10,19-20H,11H2,1H3/b9-4+
InChIKeyYGKCZGNIQZQRCN-RUDMXATFSA-N
XLogP3.84
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[(5-chloro-2-hydroxyphenyl)methylamino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[(5-chloro-2-hydroxyphenyl)methylamino]phenyl]prop-2-enoate (CID 127051384) is methyl (E)-3-[4-[(5-chloro-2-hydroxyphenyl)methylamino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[(5-chloro-2-hydroxyphenyl)methylamino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[(5-chloro-2-hydroxyphenyl)methylamino]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(NCc2cc(Cl)ccc2O)cc1.
What is the InChIKey of methyl (E)-3-[4-[(5-chloro-2-hydroxyphenyl)methylamino]phenyl]prop-2-enoate?
The InChIKey is YGKCZGNIQZQRCN-RUDMXATFSA-N. The full InChI is InChI=1S/C17H16ClNO3/c1-22-17(21)9-4-12-2-6-15(7-3-12)19-11-13-10-14(18)5-8-16(13)20/h2-10,19-20H,11H2,1H3/b9-4+.
What are the key properties of methyl (E)-3-[4-[(5-chloro-2-hydroxyphenyl)methylamino]phenyl]prop-2-enoate?
methyl (E)-3-[4-[(5-chloro-2-hydroxyphenyl)methylamino]phenyl]prop-2-enoate has a molecular weight of 317.77 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[(5-chloro-2-hydroxyphenyl)methylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 127051384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).