[2-[3-(4-chlorophenyl)-3-hydroxyprop-2-enoyl]phenyl] N,N-dimethylcarbamate

C18H16ClNO4 — CID 7195614

IUPAC[2-[3-(4-chlorophenyl)-3-hydroxyprop-2-enoyl]phenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccccc1C(=O)C=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClNO4/c1-20(2)18(23)24-17-6-4-3-5-14(17)16(22)11-15(21)12-7-9-13(19)10-8-12/h3-11,21H,1-2H3
InChIKeyKKIZFRCIIPWFPF-UHFFFAOYSA-N
MW345.78 g/mol
LogP4.18
Rot. Bonds4

About [2-[3-(4-chlorophenyl)-3-hydroxyprop-2-enoyl]phenyl] N,N-dimethylcarbamate

[2-[3-(4-chlorophenyl)-3-hydroxyprop-2-enoyl]phenyl] N,N-dimethylcarbamate (PubChem CID 7195614) has the molecular formula C18H16ClNO4 and a molecular weight of 345.78 g/mol. Its IUPAC name is [2-[3-(4-chlorophenyl)-3-hydroxyprop-2-enoyl]phenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[2-[3-(4-chlorophenyl)-3-hydroxyprop-2-enoyl]phenyl] N,N-dimethylcarbamate
PubChem CID7195614
Molecular FormulaC18H16ClNO4
Molecular Weight345.78 g/mol
Exact Mass345.08
IUPAC Name[2-[3-(4-chlorophenyl)-3-hydroxyprop-2-enoyl]phenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccccc1C(=O)C=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClNO4/c1-20(2)18(23)24-17-6-4-3-5-14(17)16(22)11-15(21)12-7-9-13(19)10-8-12/h3-11,21H,1-2H3
InChIKeyKKIZFRCIIPWFPF-UHFFFAOYSA-N
XLogP4.18
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-chlorophenyl)-3-hydroxyprop-2-enoyl]phenyl] N,N-dimethylcarbamate?
The IUPAC name of [2-[3-(4-chlorophenyl)-3-hydroxyprop-2-enoyl]phenyl] N,N-dimethylcarbamate (CID 7195614) is [2-[3-(4-chlorophenyl)-3-hydroxyprop-2-enoyl]phenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [2-[3-(4-chlorophenyl)-3-hydroxyprop-2-enoyl]phenyl] N,N-dimethylcarbamate?
The canonical SMILES for [2-[3-(4-chlorophenyl)-3-hydroxyprop-2-enoyl]phenyl] N,N-dimethylcarbamate is CN(C)C(=O)Oc1ccccc1C(=O)C=C(O)c1ccc(Cl)cc1.
What is the InChIKey of [2-[3-(4-chlorophenyl)-3-hydroxyprop-2-enoyl]phenyl] N,N-dimethylcarbamate?
The InChIKey is KKIZFRCIIPWFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO4/c1-20(2)18(23)24-17-6-4-3-5-14(17)16(22)11-15(21)12-7-9-13(19)10-8-12/h3-11,21H,1-2H3.
What are the key properties of [2-[3-(4-chlorophenyl)-3-hydroxyprop-2-enoyl]phenyl] N,N-dimethylcarbamate?
[2-[3-(4-chlorophenyl)-3-hydroxyprop-2-enoyl]phenyl] N,N-dimethylcarbamate has a molecular weight of 345.78 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-chlorophenyl)-3-hydroxyprop-2-enoyl]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 7195614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).