methyl (Z)-3-(3-chloro-6,7-difluoronaphthalen-2-yl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate

C21H13ClF3NO3 — CID 135624465

IUPACmethyl (Z)-3-(3-chloro-6,7-difluoronaphthalen-2-yl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate
SMILESCOC(=O)C(/C=N/c1ccc(F)cc1)=C(\O)c1cc2cc(F)c(F)cc2cc1Cl
InChIInChI=1S/C21H13ClF3NO3/c1-29-21(28)16(10-26-14-4-2-13(23)3-5-14)20(27)15-6-11-8-18(24)19(25)9-12(11)7-17(15)22/h2-10,27H,1H3/b20-16-,26-10+
InChIKeyWEYVLDITTYIVLQ-ABLSKWGJSA-N
MW419.79 g/mol
LogP5.76
Rot. Bonds4

About methyl (Z)-3-(3-chloro-6,7-difluoronaphthalen-2-yl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate

methyl (Z)-3-(3-chloro-6,7-difluoronaphthalen-2-yl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate (PubChem CID 135624465) has the molecular formula C21H13ClF3NO3 and a molecular weight of 419.79 g/mol. Its IUPAC name is methyl (Z)-3-(3-chloro-6,7-difluoronaphthalen-2-yl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(3-chloro-6,7-difluoronaphthalen-2-yl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate
PubChem CID135624465
Molecular FormulaC21H13ClF3NO3
Molecular Weight419.79 g/mol
Exact Mass419.05
IUPAC Namemethyl (Z)-3-(3-chloro-6,7-difluoronaphthalen-2-yl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate
SMILESCOC(=O)C(/C=N/c1ccc(F)cc1)=C(\O)c1cc2cc(F)c(F)cc2cc1Cl
InChIInChI=1S/C21H13ClF3NO3/c1-29-21(28)16(10-26-14-4-2-13(23)3-5-14)20(27)15-6-11-8-18(24)19(25)9-12(11)7-17(15)22/h2-10,27H,1H3/b20-16-,26-10+
InChIKeyWEYVLDITTYIVLQ-ABLSKWGJSA-N
XLogP5.76
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.79
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-bromo-2-chlorophenyl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate
CID 149163520
ethyl (Z)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135543663
ethyl (E)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2-methylphenyl)prop-2-enoate
CID 135452404
ethyl (E)-3-hydroxy-2-[(4-methylphenyl)iminomethyl]-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135482346
1-(2,4-dichloro-5-fluorophenyl)-2-[(2,4-difluorophenyl)iminomethyl]-1-hydroxypent-1-en-3-one
CID 152744903
ethyl (Z)-3-(2-chlorophenyl)-3-hydroxy-2-[(4-propan-2-ylphenyl)iminomethyl]prop-2-enoate
CID 135611085
methyl (Z)-2-(1H-benzimidazol-2-yl)-3-(2-chloro-4,5-difluorophenyl)-3-hydroxyprop-2-enoate
CID 136577543
ethyl (Z)-2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135467774
ethyl (E)-2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135499059
methyl 3-hydroxy-2-methanimidoyl-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 148550290
ethyl 3-(3-bromo-2,4,5-trifluorophenyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate
CID 149163279
ethyl (Z)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-2-[(3-fluoro-4-pyridinyl)iminomethyl]-3-hydroxyprop-2-enoate
CID 135518665

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(3-chloro-6,7-difluoronaphthalen-2-yl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate?
The IUPAC name of methyl (Z)-3-(3-chloro-6,7-difluoronaphthalen-2-yl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate (CID 135624465) is methyl (Z)-3-(3-chloro-6,7-difluoronaphthalen-2-yl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(3-chloro-6,7-difluoronaphthalen-2-yl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate?
The canonical SMILES for methyl (Z)-3-(3-chloro-6,7-difluoronaphthalen-2-yl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate is COC(=O)C(/C=N/c1ccc(F)cc1)=C(\O)c1cc2cc(F)c(F)cc2cc1Cl.
What is the InChIKey of methyl (Z)-3-(3-chloro-6,7-difluoronaphthalen-2-yl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate?
The InChIKey is WEYVLDITTYIVLQ-ABLSKWGJSA-N. The full InChI is InChI=1S/C21H13ClF3NO3/c1-29-21(28)16(10-26-14-4-2-13(23)3-5-14)20(27)15-6-11-8-18(24)19(25)9-12(11)7-17(15)22/h2-10,27H,1H3/b20-16-,26-10+.
What are the key properties of methyl (Z)-3-(3-chloro-6,7-difluoronaphthalen-2-yl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate?
methyl (Z)-3-(3-chloro-6,7-difluoronaphthalen-2-yl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate has a molecular weight of 419.79 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(3-chloro-6,7-difluoronaphthalen-2-yl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate is sourced from PubChem (CID 135624465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).