[4-(propan-2-ylcarbamoyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate

C22H23NO6 — CID 58981520

IUPAC[4-(propan-2-ylcarbamoyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate
SMILESC=CC(=O)OCCOc1ccc(C(=O)Oc2ccc(C(=O)NC(C)C)cc2)cc1
InChIInChI=1S/C22H23NO6/c1-4-20(24)28-14-13-27-18-9-7-17(8-10-18)22(26)29-19-11-5-16(6-12-19)21(25)23-15(2)3/h4-12,15H,1,13-14H2,2-3H3,(H,23,25)
InChIKeyICKUHMDVPWFGRR-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.15
Rot. Bonds9

About [4-(propan-2-ylcarbamoyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate

[4-(propan-2-ylcarbamoyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate (PubChem CID 58981520) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is [4-(propan-2-ylcarbamoyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate.

Molecular Properties

Compound Name[4-(propan-2-ylcarbamoyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate
PubChem CID58981520
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name[4-(propan-2-ylcarbamoyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate
SMILESC=CC(=O)OCCOc1ccc(C(=O)Oc2ccc(C(=O)NC(C)C)cc2)cc1
InChIInChI=1S/C22H23NO6/c1-4-20(24)28-14-13-27-18-9-7-17(8-10-18)22(26)29-19-11-5-16(6-12-19)21(25)23-15(2)3/h4-12,15H,1,13-14H2,2-3H3,(H,23,25)
InChIKeyICKUHMDVPWFGRR-UHFFFAOYSA-N
XLogP3.15
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(propan-2-ylcarbamoyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate 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

2-[4-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]phenoxy]ethyl prop-2-enoate
CID 59642174
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 59181148
[4-[1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 121311027
(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxy)benzoate;methyl 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158691914
[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate
CID 162222921
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(2-ethenoxyethoxy)benzoate
CID 15390036
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
2-(2-prop-2-enoyloxyethylamino)ethyl 4-[4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]benzoyl]oxybenzoyl]oxyphenyl]benzoate
CID 163944613

Frequently Asked Questions

What is the IUPAC name of [4-(propan-2-ylcarbamoyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate?
The IUPAC name of [4-(propan-2-ylcarbamoyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate (CID 58981520) is [4-(propan-2-ylcarbamoyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate.
What is the SMILES notation for [4-(propan-2-ylcarbamoyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate?
The canonical SMILES for [4-(propan-2-ylcarbamoyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate is C=CC(=O)OCCOc1ccc(C(=O)Oc2ccc(C(=O)NC(C)C)cc2)cc1.
What is the InChIKey of [4-(propan-2-ylcarbamoyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate?
The InChIKey is ICKUHMDVPWFGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6/c1-4-20(24)28-14-13-27-18-9-7-17(8-10-18)22(26)29-19-11-5-16(6-12-19)21(25)23-15(2)3/h4-12,15H,1,13-14H2,2-3H3,(H,23,25).
What are the key properties of [4-(propan-2-ylcarbamoyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate?
[4-(propan-2-ylcarbamoyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate has a molecular weight of 397.43 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(propan-2-ylcarbamoyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate is sourced from PubChem (CID 58981520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).