butyl 2-[4-[(3-chloro-2-methylphenyl)carbamoyl]phenoxy]propanoate

C21H24ClNO4 — CID 5076941

IUPACbutyl 2-[4-[(3-chloro-2-methylphenyl)carbamoyl]phenoxy]propanoate
SMILESCCCCOC(=O)C(C)Oc1ccc(C(=O)Nc2cccc(Cl)c2C)cc1
InChIInChI=1S/C21H24ClNO4/c1-4-5-13-26-21(25)15(3)27-17-11-9-16(10-12-17)20(24)23-19-8-6-7-18(22)14(19)2/h6-12,15H,4-5,13H2,1-3H3,(H,23,24)
InChIKeyXTLGXYZFWILEEY-UHFFFAOYSA-N
MW389.88 g/mol
LogP5.01
Rot. Bonds8

About butyl 2-[4-[(3-chloro-2-methylphenyl)carbamoyl]phenoxy]propanoate

butyl 2-[4-[(3-chloro-2-methylphenyl)carbamoyl]phenoxy]propanoate (PubChem CID 5076941) has the molecular formula C21H24ClNO4 and a molecular weight of 389.88 g/mol. Its IUPAC name is butyl 2-[4-[(3-chloro-2-methylphenyl)carbamoyl]phenoxy]propanoate.

Molecular Properties

Compound Namebutyl 2-[4-[(3-chloro-2-methylphenyl)carbamoyl]phenoxy]propanoate
PubChem CID5076941
Molecular FormulaC21H24ClNO4
Molecular Weight389.88 g/mol
Exact Mass389.14
IUPAC Namebutyl 2-[4-[(3-chloro-2-methylphenyl)carbamoyl]phenoxy]propanoate
SMILESCCCCOC(=O)C(C)Oc1ccc(C(=O)Nc2cccc(Cl)c2C)cc1
InChIInChI=1S/C21H24ClNO4/c1-4-5-13-26-21(25)15(3)27-17-11-9-16(10-12-17)20(24)23-19-8-6-7-18(22)14(19)2/h6-12,15H,4-5,13H2,1-3H3,(H,23,24)
InChIKeyXTLGXYZFWILEEY-UHFFFAOYSA-N
XLogP5.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.88
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[4-[(2-ethylphenyl)carbamoyl]phenoxy]propanoate
CID 4229096
ethyl 2-[4-[(2,3-dimethylphenyl)carbamoyl]phenoxy]propanoate
CID 3690189
N-(3-chloro-2-methylphenyl)-4-propan-2-yloxybenzamide
CID 886785
pentyl 2-[4-[(2-ethylphenyl)carbamoyl]phenoxy]propanoate
CID 4229182
pentyl (2S)-2-[4-[(2-ethoxyphenyl)carbamoyl]phenoxy]propanoate
CID 7695459
(2-chlorophenyl)methyl 2-[4-[(2-ethylphenyl)carbamoyl]phenoxy]propanoate
CID 4231696
ethyl (2R)-2-[4-[(2-methoxyphenyl)carbamoyl]phenoxy]propanoate
CID 731943
4-(2-butoxyethoxy)-N-(2,3-dichlorophenyl)benzamide
CID 12771069
4-[4-[(3-chloro-2-methylphenyl)carbamoyl]phenoxy]benzamide
CID 56545392
2-[4-[(2,3-dichlorophenyl)carbamoyl]phenoxy]propanoic acid
CID 12771080
propyl 2-[4-[(2,6-diethylphenyl)carbamoyl]phenoxy]propanoate
CID 3543070
N-(3-chloro-2-methylphenyl)-4-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]oxybenzamide
CID 4055440

Frequently Asked Questions

What is the IUPAC name of butyl 2-[4-[(3-chloro-2-methylphenyl)carbamoyl]phenoxy]propanoate?
The IUPAC name of butyl 2-[4-[(3-chloro-2-methylphenyl)carbamoyl]phenoxy]propanoate (CID 5076941) is butyl 2-[4-[(3-chloro-2-methylphenyl)carbamoyl]phenoxy]propanoate.
What is the SMILES notation for butyl 2-[4-[(3-chloro-2-methylphenyl)carbamoyl]phenoxy]propanoate?
The canonical SMILES for butyl 2-[4-[(3-chloro-2-methylphenyl)carbamoyl]phenoxy]propanoate is CCCCOC(=O)C(C)Oc1ccc(C(=O)Nc2cccc(Cl)c2C)cc1.
What is the InChIKey of butyl 2-[4-[(3-chloro-2-methylphenyl)carbamoyl]phenoxy]propanoate?
The InChIKey is XTLGXYZFWILEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO4/c1-4-5-13-26-21(25)15(3)27-17-11-9-16(10-12-17)20(24)23-19-8-6-7-18(22)14(19)2/h6-12,15H,4-5,13H2,1-3H3,(H,23,24).
What are the key properties of butyl 2-[4-[(3-chloro-2-methylphenyl)carbamoyl]phenoxy]propanoate?
butyl 2-[4-[(3-chloro-2-methylphenyl)carbamoyl]phenoxy]propanoate has a molecular weight of 389.88 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4-[(3-chloro-2-methylphenyl)carbamoyl]phenoxy]propanoate is sourced from PubChem (CID 5076941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).