benzyl 4-(2,5-dihydroxy-4-methoxy-3-methylphenyl)iminobutanoate

C19H21NO5 — CID 123805011

IUPACbenzyl 4-(2,5-dihydroxy-4-methoxy-3-methylphenyl)iminobutanoate
SMILESCOc1c(O)cc(/N=C/CCC(=O)OCc2ccccc2)c(O)c1C
InChIInChI=1S/C19H21NO5/c1-13-18(23)15(11-16(21)19(13)24-2)20-10-6-9-17(22)25-12-14-7-4-3-5-8-14/h3-5,7-8,10-11,21,23H,6,9,12H2,1-2H3/b20-10+
InChIKeyHAWCSVZTBMSGJB-KEBDBYFISA-N
MW343.38 g/mol
LogP3.64
Rot. Bonds7

About benzyl 4-(2,5-dihydroxy-4-methoxy-3-methylphenyl)iminobutanoate

benzyl 4-(2,5-dihydroxy-4-methoxy-3-methylphenyl)iminobutanoate (PubChem CID 123805011) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is benzyl 4-(2,5-dihydroxy-4-methoxy-3-methylphenyl)iminobutanoate.

Molecular Properties

Compound Namebenzyl 4-(2,5-dihydroxy-4-methoxy-3-methylphenyl)iminobutanoate
PubChem CID123805011
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Namebenzyl 4-(2,5-dihydroxy-4-methoxy-3-methylphenyl)iminobutanoate
SMILESCOc1c(O)cc(/N=C/CCC(=O)OCc2ccccc2)c(O)c1C
InChIInChI=1S/C19H21NO5/c1-13-18(23)15(11-16(21)19(13)24-2)20-10-6-9-17(22)25-12-14-7-4-3-5-8-14/h3-5,7-8,10-11,21,23H,6,9,12H2,1-2H3/b20-10+
InChIKeyHAWCSVZTBMSGJB-KEBDBYFISA-N
XLogP3.64
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

hexyl 4-(3-hexadecyl-2,5-dihydroxy-4-methoxyphenyl)iminobutanoate
CID 123489403
benzyl (4E)-4-tert-butylsulfinyliminobutanoate
CID 156777650
benzyl butanoate;propanoic acid
CID 175271849
benzyl 4-oxoheptanoate
CID 172815327
benzyl butanoate isocyanate
CID 22617239
benzyl N-[(2S)-1-(5-hydroxy-2,4-dimethoxy-3-methylphenyl)-3-oxopropan-2-yl]carbamate
CID 135071512
4-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] butanedioate
CID 71416841
benzyl (Z)-hept-5-enoate
CID 163975250
benzyl pent-4-enoate;pent-4-enoic acid
CID 160968601
dibenzyl 4-oxoheptanedioate
CID 14639376
benzyl propanoate;hydrochloride
CID 140986165
benzyl heptadecanoate
CID 522569

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2,5-dihydroxy-4-methoxy-3-methylphenyl)iminobutanoate?
The IUPAC name of benzyl 4-(2,5-dihydroxy-4-methoxy-3-methylphenyl)iminobutanoate (CID 123805011) is benzyl 4-(2,5-dihydroxy-4-methoxy-3-methylphenyl)iminobutanoate.
What is the SMILES notation for benzyl 4-(2,5-dihydroxy-4-methoxy-3-methylphenyl)iminobutanoate?
The canonical SMILES for benzyl 4-(2,5-dihydroxy-4-methoxy-3-methylphenyl)iminobutanoate is COc1c(O)cc(/N=C/CCC(=O)OCc2ccccc2)c(O)c1C.
What is the InChIKey of benzyl 4-(2,5-dihydroxy-4-methoxy-3-methylphenyl)iminobutanoate?
The InChIKey is HAWCSVZTBMSGJB-KEBDBYFISA-N. The full InChI is InChI=1S/C19H21NO5/c1-13-18(23)15(11-16(21)19(13)24-2)20-10-6-9-17(22)25-12-14-7-4-3-5-8-14/h3-5,7-8,10-11,21,23H,6,9,12H2,1-2H3/b20-10+.
What are the key properties of benzyl 4-(2,5-dihydroxy-4-methoxy-3-methylphenyl)iminobutanoate?
benzyl 4-(2,5-dihydroxy-4-methoxy-3-methylphenyl)iminobutanoate has a molecular weight of 343.38 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2,5-dihydroxy-4-methoxy-3-methylphenyl)iminobutanoate is sourced from PubChem (CID 123805011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).