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

C17H15Cl2NO3 — CID 127051723

IUPACmethyl (E)-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(NCc2cc(Cl)cc(Cl)c2O)cc1
InChIInChI=1S/C17H15Cl2NO3/c1-23-16(21)7-4-11-2-5-14(6-3-11)20-10-12-8-13(18)9-15(19)17(12)22/h2-9,20,22H,10H2,1H3/b7-4+
InChIKeyVVJQFFWSPOGJPR-QPJJXVBHSA-N
MW352.22 g/mol
LogP4.50
Rot. Bonds5

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

methyl (E)-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]phenyl]prop-2-enoate (PubChem CID 127051723) has the molecular formula C17H15Cl2NO3 and a molecular weight of 352.22 g/mol. Its IUPAC name is methyl (E)-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]phenyl]prop-2-enoate
PubChem CID127051723
Molecular FormulaC17H15Cl2NO3
Molecular Weight352.22 g/mol
Exact Mass351.04
IUPAC Namemethyl (E)-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(NCc2cc(Cl)cc(Cl)c2O)cc1
InChIInChI=1S/C17H15Cl2NO3/c1-23-16(21)7-4-11-2-5-14(6-3-11)20-10-12-8-13(18)9-15(19)17(12)22/h2-9,20,22H,10H2,1H3/b7-4+
InChIKeyVVJQFFWSPOGJPR-QPJJXVBHSA-N
XLogP4.50
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 54.50
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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Related Compounds

methyl (E)-3-[4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methylamino]phenyl]prop-2-enoate
CID 102327819
methyl (E)-3-[4-(2-hydroxyethylamino)phenyl]prop-2-enoate
CID 18943724
methyl (E)-3-(3-amino-5-chloro-4-hydroxyphenyl)prop-2-enoate
CID 70539489
2,4-dichloro-6-[(4-fluoro-3-methylanilino)methyl]phenol
CID 55119072
methyl 3-(3,4,5-trichlorophenyl)prop-2-enoate
CID 169478850
2,4-dichloro-6-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]phenol
CID 43675306
3,5-dichloro-2-hydroxy-N-[4-[(E)-3-oxobut-1-enyl]phenyl]benzenesulfonamide
CID 69281379
3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-5-hydroxybenzoic acid
CID 86294575
4-chloro-2-[(4-chloro-3-methoxyanilino)methyl]-6-methoxyphenol
CID 107272138
2,4-dichloro-6-[(pyrimidin-5-ylamino)methyl]phenol
CID 107588088
2-[(3-bromo-5-methylanilino)methyl]-4,6-dichlorophenol
CID 107582433
methyl 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]propanoate
CID 60780743

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]phenyl]prop-2-enoate (CID 127051723) is methyl (E)-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(NCc2cc(Cl)cc(Cl)c2O)cc1.
What is the InChIKey of methyl (E)-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]phenyl]prop-2-enoate?
The InChIKey is VVJQFFWSPOGJPR-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H15Cl2NO3/c1-23-16(21)7-4-11-2-5-14(6-3-11)20-10-12-8-13(18)9-15(19)17(12)22/h2-9,20,22H,10H2,1H3/b7-4+.
What are the key properties of methyl (E)-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]phenyl]prop-2-enoate?
methyl (E)-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]phenyl]prop-2-enoate has a molecular weight of 352.22 g/mol, XLogP of 4.50, 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-[(3,5-dichloro-2-hydroxyphenyl)methylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 127051723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).