[4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(2,3-dimethylphenoxy)propanoate

C24H22ClNO4 — CID 53266780

IUPAC[4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(2,3-dimethylphenoxy)propanoate
SMILESCc1cccc(OC(C)C(=O)Oc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)c1C
InChIInChI=1S/C24H22ClNO4/c1-15-5-4-6-22(16(15)2)29-17(3)24(28)30-21-13-7-18(8-14-21)23(27)26-20-11-9-19(25)10-12-20/h4-14,17H,1-3H3,(H,26,27)
InChIKeyNBLXSYUYCANNDY-UHFFFAOYSA-N
MW423.90 g/mol
LogP5.58
Rot. Bonds6

About [4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(2,3-dimethylphenoxy)propanoate

[4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(2,3-dimethylphenoxy)propanoate (PubChem CID 53266780) has the molecular formula C24H22ClNO4 and a molecular weight of 423.90 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(2,3-dimethylphenoxy)propanoate.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(2,3-dimethylphenoxy)propanoate
PubChem CID53266780
Molecular FormulaC24H22ClNO4
Molecular Weight423.90 g/mol
Exact Mass423.12
IUPAC Name[4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(2,3-dimethylphenoxy)propanoate
SMILESCc1cccc(OC(C)C(=O)Oc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)c1C
InChIInChI=1S/C24H22ClNO4/c1-15-5-4-6-22(16(15)2)29-17(3)24(28)30-21-13-7-18(8-14-21)23(27)26-20-11-9-19(25)10-12-20/h4-14,17H,1-3H3,(H,26,27)
InChIKeyNBLXSYUYCANNDY-UHFFFAOYSA-N
XLogP5.58
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.90
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-methylphenyl)carbamoyl]phenyl] 2-(2,3-dimethylphenoxy)propanoate
CID 53266760
[4-[(4-methoxyphenyl)carbamoyl]phenyl] 2-(2,3-dimethylphenoxy)propanoate
CID 53266767
[4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(3,5-dimethylphenoxy)propanoate
CID 53266246
[4-[(4-methylphenyl)carbamoyl]phenyl] 2-(4-methylphenoxy)propanoate
CID 53265852
methyl 2-[4-[(4-chlorophenyl)carbamoyl]phenoxy]propanoate
CID 3663936
(2R)-2-(4-chlorophenoxy)-N'-[(2R)-2-(2,3-dimethylphenoxy)propanoyl]propanehydrazide
CID 26250791
[4-(phenylcarbamoyl)phenyl] 2-(2-tert-butylphenoxy)propanoate
CID 53266389
[4-[(4-methoxyphenyl)carbamoyl]phenyl] 2-(2-tert-butylphenoxy)propanoate
CID 53266390
4-chloro-N-[4-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]benzamide
CID 19645145
2-methylpropyl 2-[4-[(4-chlorophenyl)carbamoyl]phenoxy]propanoate
CID 3663940
[4-[(4-methylphenyl)carbamoyl]phenyl] 2-(3-ethylphenoxy)propanoate
CID 53267249
[4-[(4-methoxyphenyl)carbamoyl]phenyl] 2-(2,3-dimethylphenoxy)acetate
CID 19180132

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(2,3-dimethylphenoxy)propanoate?
The IUPAC name of [4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(2,3-dimethylphenoxy)propanoate (CID 53266780) is [4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(2,3-dimethylphenoxy)propanoate.
What is the SMILES notation for [4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(2,3-dimethylphenoxy)propanoate?
The canonical SMILES for [4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(2,3-dimethylphenoxy)propanoate is Cc1cccc(OC(C)C(=O)Oc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)c1C.
What is the InChIKey of [4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(2,3-dimethylphenoxy)propanoate?
The InChIKey is NBLXSYUYCANNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO4/c1-15-5-4-6-22(16(15)2)29-17(3)24(28)30-21-13-7-18(8-14-21)23(27)26-20-11-9-19(25)10-12-20/h4-14,17H,1-3H3,(H,26,27).
What are the key properties of [4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(2,3-dimethylphenoxy)propanoate?
[4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(2,3-dimethylphenoxy)propanoate has a molecular weight of 423.90 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(2,3-dimethylphenoxy)propanoate is sourced from PubChem (CID 53266780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).