[2-[[4-[di(propan-2-yl)carbamoyl]phenyl]methyl]phenyl] acetate

C22H27NO3 — CID 22380624

IUPAC[2-[[4-[di(propan-2-yl)carbamoyl]phenyl]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1Cc1ccc(C(=O)N(C(C)C)C(C)C)cc1
InChIInChI=1S/C22H27NO3/c1-15(2)23(16(3)4)22(25)19-12-10-18(11-13-19)14-20-8-6-7-9-21(20)26-17(5)24/h6-13,15-16H,14H2,1-5H3
InChIKeySTBXMTFSGZBHSA-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.46
Rot. Bonds6

About [2-[[4-[di(propan-2-yl)carbamoyl]phenyl]methyl]phenyl] acetate

[2-[[4-[di(propan-2-yl)carbamoyl]phenyl]methyl]phenyl] acetate (PubChem CID 22380624) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is [2-[[4-[di(propan-2-yl)carbamoyl]phenyl]methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[[4-[di(propan-2-yl)carbamoyl]phenyl]methyl]phenyl] acetate
PubChem CID22380624
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name[2-[[4-[di(propan-2-yl)carbamoyl]phenyl]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1Cc1ccc(C(=O)N(C(C)C)C(C)C)cc1
InChIInChI=1S/C22H27NO3/c1-15(2)23(16(3)4)22(25)19-12-10-18(11-13-19)14-20-8-6-7-9-21(20)26-17(5)24/h6-13,15-16H,14H2,1-5H3
InChIKeySTBXMTFSGZBHSA-UHFFFAOYSA-N
XLogP4.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 4-[(2-acetyloxyphenyl)methyl]benzoate
CID 22380592
4-[2-[4-[di(propan-2-yl)carbamoyl]phenyl]ethyl]-N,N-di(propan-2-yl)benzamide
CID 57341782
4-(chloromethyl)-N,N-di(propan-2-yl)benzamide
CID 98000579
[4-[di(propan-2-yl)carbamoyl]phenyl]methyl-triphenylphosphanium bromide
CID 10393031
benzyl 4-[di(propan-2-yl)carbamoyl]benzoate
CID 870695
(2-acetyloxyphenyl)methyl acetate
CID 10889107
[2-(2-chloro-2-oxoethyl)phenyl] acetate
CID 22613781
[2-[4-(2-acetyloxyphenyl)but-2-enyl]phenyl] acetate
CID 123328089
(2S)-2-[(2-acetyloxyphenyl)methylamino]-3-methylbutanoic acid
CID 68815908
2-(2-benzylphenoxy)-2-oxoacetic acid
CID 141025614
[2-(2,2-dimethylpropyl)phenyl] acetate
CID 167209036
[2-(3-methyl-2-methylidenebutyl)phenyl] 2-acetyloxybenzoate
CID 165014621

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[di(propan-2-yl)carbamoyl]phenyl]methyl]phenyl] acetate?
The IUPAC name of [2-[[4-[di(propan-2-yl)carbamoyl]phenyl]methyl]phenyl] acetate (CID 22380624) is [2-[[4-[di(propan-2-yl)carbamoyl]phenyl]methyl]phenyl] acetate.
What is the SMILES notation for [2-[[4-[di(propan-2-yl)carbamoyl]phenyl]methyl]phenyl] acetate?
The canonical SMILES for [2-[[4-[di(propan-2-yl)carbamoyl]phenyl]methyl]phenyl] acetate is CC(=O)Oc1ccccc1Cc1ccc(C(=O)N(C(C)C)C(C)C)cc1.
What is the InChIKey of [2-[[4-[di(propan-2-yl)carbamoyl]phenyl]methyl]phenyl] acetate?
The InChIKey is STBXMTFSGZBHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-15(2)23(16(3)4)22(25)19-12-10-18(11-13-19)14-20-8-6-7-9-21(20)26-17(5)24/h6-13,15-16H,14H2,1-5H3.
What are the key properties of [2-[[4-[di(propan-2-yl)carbamoyl]phenyl]methyl]phenyl] acetate?
[2-[[4-[di(propan-2-yl)carbamoyl]phenyl]methyl]phenyl] acetate has a molecular weight of 353.46 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[di(propan-2-yl)carbamoyl]phenyl]methyl]phenyl] acetate is sourced from PubChem (CID 22380624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).