benzyl N-[4-(3-formyl-2-hydroxyphenyl)but-3-ynyl]carbamate

C19H17NO4 — CID 170462386

IUPACbenzyl N-[4-(3-formyl-2-hydroxyphenyl)but-3-ynyl]carbamate
SMILESO=Cc1cccc(C#CCCNC(=O)OCc2ccccc2)c1O
InChIInChI=1S/C19H17NO4/c21-13-17-11-6-10-16(18(17)22)9-4-5-12-20-19(23)24-14-15-7-2-1-3-8-15/h1-3,6-8,10-11,13,22H,5,12,14H2,(H,20,23)
InChIKeyMZNPGSFGFPDWBJ-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.87
Rot. Bonds5

About benzyl N-[4-(3-formyl-2-hydroxyphenyl)but-3-ynyl]carbamate

benzyl N-[4-(3-formyl-2-hydroxyphenyl)but-3-ynyl]carbamate (PubChem CID 170462386) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is benzyl N-[4-(3-formyl-2-hydroxyphenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(3-formyl-2-hydroxyphenyl)but-3-ynyl]carbamate
PubChem CID170462386
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Namebenzyl N-[4-(3-formyl-2-hydroxyphenyl)but-3-ynyl]carbamate
SMILESO=Cc1cccc(C#CCCNC(=O)OCc2ccccc2)c1O
InChIInChI=1S/C19H17NO4/c21-13-17-11-6-10-16(18(17)22)9-4-5-12-20-19(23)24-14-15-7-2-1-3-8-15/h1-3,6-8,10-11,13,22H,5,12,14H2,(H,20,23)
InChIKeyMZNPGSFGFPDWBJ-UHFFFAOYSA-N
XLogP2.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze benzyl N-[4-(3-formyl-2-hydroxyphenyl)but-3-ynyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[4-(2-hydroxy-3-methylphenyl)but-3-ynyl]carbamate
CID 170462144
benzyl N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate
CID 170463436
benzyl N-[4-(4-formyl-2,5-dimethoxyphenyl)but-3-ynyl]carbamate
CID 170463408
benzyl N-[4-(2-formyl-5-methylphenyl)but-3-ynyl]carbamate
CID 170462445
benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate
CID 170463566
benzyl N-[4-(6-formyl-2-hydroxy-3-methoxyphenyl)but-3-ynyl]carbamate
CID 170463119
benzyl N-[4-(5-formyl-2-methylphenyl)but-3-ynyl]carbamate
CID 170462461
benzyl N-[4-(2-carbamothioylphenyl)but-3-ynyl]carbamate
CID 170462528
benzyl N-[4-[2-(2-aminoethyl)phenyl]but-3-ynyl]carbamate
CID 170462576
benzyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462112
benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate
CID 170463685
benzyl N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170463044

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(3-formyl-2-hydroxyphenyl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(3-formyl-2-hydroxyphenyl)but-3-ynyl]carbamate (CID 170462386) is benzyl N-[4-(3-formyl-2-hydroxyphenyl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(3-formyl-2-hydroxyphenyl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(3-formyl-2-hydroxyphenyl)but-3-ynyl]carbamate is O=Cc1cccc(C#CCCNC(=O)OCc2ccccc2)c1O.
What is the InChIKey of benzyl N-[4-(3-formyl-2-hydroxyphenyl)but-3-ynyl]carbamate?
The InChIKey is MZNPGSFGFPDWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c21-13-17-11-6-10-16(18(17)22)9-4-5-12-20-19(23)24-14-15-7-2-1-3-8-15/h1-3,6-8,10-11,13,22H,5,12,14H2,(H,20,23).
What are the key properties of benzyl N-[4-(3-formyl-2-hydroxyphenyl)but-3-ynyl]carbamate?
benzyl N-[4-(3-formyl-2-hydroxyphenyl)but-3-ynyl]carbamate has a molecular weight of 323.35 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(3-formyl-2-hydroxyphenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170462386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).