methyl 4-(2-fluoro-3-hydroxyphenyl)-3-phenylmethoxycarbonyliminobutanoate

C19H18FNO5 — CID 123316954

IUPACmethyl 4-(2-fluoro-3-hydroxyphenyl)-3-phenylmethoxycarbonyliminobutanoate
SMILESCOC(=O)CC(Cc1cccc(O)c1F)=NC(=O)OCc1ccccc1
InChIInChI=1S/C19H18FNO5/c1-25-17(23)11-15(10-14-8-5-9-16(22)18(14)20)21-19(24)26-12-13-6-3-2-4-7-13/h2-9,22H,10-12H2,1H3
InChIKeyMDRNCUWKEZUSHC-UHFFFAOYSA-N
MW359.35 g/mol
LogP3.41
Rot. Bonds6

About methyl 4-(2-fluoro-3-hydroxyphenyl)-3-phenylmethoxycarbonyliminobutanoate

methyl 4-(2-fluoro-3-hydroxyphenyl)-3-phenylmethoxycarbonyliminobutanoate (PubChem CID 123316954) has the molecular formula C19H18FNO5 and a molecular weight of 359.35 g/mol. Its IUPAC name is methyl 4-(2-fluoro-3-hydroxyphenyl)-3-phenylmethoxycarbonyliminobutanoate.

Molecular Properties

Compound Namemethyl 4-(2-fluoro-3-hydroxyphenyl)-3-phenylmethoxycarbonyliminobutanoate
PubChem CID123316954
Molecular FormulaC19H18FNO5
Molecular Weight359.35 g/mol
Exact Mass359.12
IUPAC Namemethyl 4-(2-fluoro-3-hydroxyphenyl)-3-phenylmethoxycarbonyliminobutanoate
SMILESCOC(=O)CC(Cc1cccc(O)c1F)=NC(=O)OCc1ccccc1
InChIInChI=1S/C19H18FNO5/c1-25-17(23)11-15(10-14-8-5-9-16(22)18(14)20)21-19(24)26-12-13-6-3-2-4-7-13/h2-9,22H,10-12H2,1H3
InChIKeyMDRNCUWKEZUSHC-UHFFFAOYSA-N
XLogP3.41
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[4-[(E)-1-(4-fluoro-3-methoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
CID 46229903
Methyl 3-(2-fluoroethoxyimino)-4-(4-hydroxyphenyl)butanoate
CID 87893046
Methyl 3-[(4-fluorophenyl)methoxyimino]-2-[(4-hydroxyphenyl)methyl]butanoate
CID 88000990
Methyl 3-[(3-fluorophenyl)methoxyimino]-2-[(4-hydroxyphenyl)methyl]butanoate
CID 88001258
Methyl 3-[(4-fluorophenyl)methoxyimino]-2-[(3-hydroxyphenyl)methyl]butanoate
CID 88001921
(3E)-3-[(4-fluorophenyl)methoxyimino]-2-[(3-hydroxyphenyl)methyl]butanoic acid
CID 88001972
Methyl 3-[(2,4-difluorophenyl)methoxyimino]-2-[(4-hydroxyphenyl)methyl]butanoate
CID 88006445
3-(2,5-Difluorophenyl)-3-phenylmethoxycarbonyliminopropanoic acid
CID 90749253
Methyl 3-(4-fluorophenyl)-2-phenylmethoxycarbonyliminopropanoate
CID 91342176
Ethyl 2-(2-fluoro-3-methoxyphenyl)-3-phenoxycarbonyliminobutanoate
CID 91418507
Methyl 3-(2-fluorophenyl)-2-phenylmethoxycarbonyliminopropanoate
CID 91538587
Methyl 3-(2-fluoro-5-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 123150204

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-fluoro-3-hydroxyphenyl)-3-phenylmethoxycarbonyliminobutanoate?
The IUPAC name of methyl 4-(2-fluoro-3-hydroxyphenyl)-3-phenylmethoxycarbonyliminobutanoate (CID 123316954) is methyl 4-(2-fluoro-3-hydroxyphenyl)-3-phenylmethoxycarbonyliminobutanoate.
What is the SMILES notation for methyl 4-(2-fluoro-3-hydroxyphenyl)-3-phenylmethoxycarbonyliminobutanoate?
The canonical SMILES for methyl 4-(2-fluoro-3-hydroxyphenyl)-3-phenylmethoxycarbonyliminobutanoate is COC(=O)CC(Cc1cccc(O)c1F)=NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 4-(2-fluoro-3-hydroxyphenyl)-3-phenylmethoxycarbonyliminobutanoate?
The InChIKey is MDRNCUWKEZUSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO5/c1-25-17(23)11-15(10-14-8-5-9-16(22)18(14)20)21-19(24)26-12-13-6-3-2-4-7-13/h2-9,22H,10-12H2,1H3.
What are the key properties of methyl 4-(2-fluoro-3-hydroxyphenyl)-3-phenylmethoxycarbonyliminobutanoate?
methyl 4-(2-fluoro-3-hydroxyphenyl)-3-phenylmethoxycarbonyliminobutanoate has a molecular weight of 359.35 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-fluoro-3-hydroxyphenyl)-3-phenylmethoxycarbonyliminobutanoate is sourced from PubChem (CID 123316954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).