methyl 3-[3-(hydroxymethyl)-4-methylphenyl]-3-(4-isocyano-2-methylphenyl)propanoate

C20H21NO3 — CID 140750354

IUPACmethyl 3-[3-(hydroxymethyl)-4-methylphenyl]-3-(4-isocyano-2-methylphenyl)propanoate
SMILES[C-]#[N+]c1ccc(C(CC(=O)OC)c2ccc(C)c(CO)c2)c(C)c1
InChIInChI=1S/C20H21NO3/c1-13-5-6-15(10-16(13)12-22)19(11-20(23)24-4)18-8-7-17(21-3)9-14(18)2/h5-10,19,22H,11-12H2,1-2,4H3
InChIKeyCOUGYBURJZXZLK-UHFFFAOYSA-N
MW323.39 g/mol
LogP4.04
Rot. Bonds5

About methyl 3-[3-(hydroxymethyl)-4-methylphenyl]-3-(4-isocyano-2-methylphenyl)propanoate

methyl 3-[3-(hydroxymethyl)-4-methylphenyl]-3-(4-isocyano-2-methylphenyl)propanoate (PubChem CID 140750354) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is methyl 3-[3-(hydroxymethyl)-4-methylphenyl]-3-(4-isocyano-2-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(hydroxymethyl)-4-methylphenyl]-3-(4-isocyano-2-methylphenyl)propanoate
PubChem CID140750354
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Namemethyl 3-[3-(hydroxymethyl)-4-methylphenyl]-3-(4-isocyano-2-methylphenyl)propanoate
SMILES[C-]#[N+]c1ccc(C(CC(=O)OC)c2ccc(C)c(CO)c2)c(C)c1
InChIInChI=1S/C20H21NO3/c1-13-5-6-15(10-16(13)12-22)19(11-20(23)24-4)18-8-7-17(21-3)9-14(18)2/h5-10,19,22H,11-12H2,1-2,4H3
InChIKeyCOUGYBURJZXZLK-UHFFFAOYSA-N
XLogP4.04
TPSA50.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(hydroxymethyl)-4-methylphenyl]-3-(4-isocyano-2-methylphenyl)propanoate?
The IUPAC name of methyl 3-[3-(hydroxymethyl)-4-methylphenyl]-3-(4-isocyano-2-methylphenyl)propanoate (CID 140750354) is methyl 3-[3-(hydroxymethyl)-4-methylphenyl]-3-(4-isocyano-2-methylphenyl)propanoate.
What is the SMILES notation for methyl 3-[3-(hydroxymethyl)-4-methylphenyl]-3-(4-isocyano-2-methylphenyl)propanoate?
The canonical SMILES for methyl 3-[3-(hydroxymethyl)-4-methylphenyl]-3-(4-isocyano-2-methylphenyl)propanoate is [C-]#[N+]c1ccc(C(CC(=O)OC)c2ccc(C)c(CO)c2)c(C)c1.
What is the InChIKey of methyl 3-[3-(hydroxymethyl)-4-methylphenyl]-3-(4-isocyano-2-methylphenyl)propanoate?
The InChIKey is COUGYBURJZXZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-13-5-6-15(10-16(13)12-22)19(11-20(23)24-4)18-8-7-17(21-3)9-14(18)2/h5-10,19,22H,11-12H2,1-2,4H3.
What are the key properties of methyl 3-[3-(hydroxymethyl)-4-methylphenyl]-3-(4-isocyano-2-methylphenyl)propanoate?
methyl 3-[3-(hydroxymethyl)-4-methylphenyl]-3-(4-isocyano-2-methylphenyl)propanoate has a molecular weight of 323.39 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(hydroxymethyl)-4-methylphenyl]-3-(4-isocyano-2-methylphenyl)propanoate is sourced from PubChem (CID 140750354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).