[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate

C30H35NO4 — CID 2072193

IUPAC[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate
SMILESCCC(C)(C)c1ccc(OCCCC(=O)Oc2ccc(C(=O)Nc3cc(C)ccc3C)cc2)cc1
InChIInChI=1S/C30H35NO4/c1-6-30(4,5)24-13-17-25(18-14-24)34-19-7-8-28(32)35-26-15-11-23(12-16-26)29(33)31-27-20-21(2)9-10-22(27)3/h9-18,20H,6-8,19H2,1-5H3,(H,31,33)
InChIKeyLJYASNZHLKTVIQ-UHFFFAOYSA-N
MW473.61 g/mol
LogP7.01
Rot. Bonds10

About [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate

[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate (PubChem CID 2072193) has the molecular formula C30H35NO4 and a molecular weight of 473.61 g/mol. Its IUPAC name is [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate.

Molecular Properties

Compound Name[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate
PubChem CID2072193
Molecular FormulaC30H35NO4
Molecular Weight473.61 g/mol
Exact Mass473.26
IUPAC Name[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate
SMILESCCC(C)(C)c1ccc(OCCCC(=O)Oc2ccc(C(=O)Nc3cc(C)ccc3C)cc2)cc1
InChIInChI=1S/C30H35NO4/c1-6-30(4,5)24-13-17-25(18-14-24)34-19-7-8-28(32)35-26-15-11-23(12-16-26)29(33)31-27-20-21(2)9-10-22(27)3/h9-18,20H,6-8,19H2,1-5H3,(H,31,33)
InChIKeyLJYASNZHLKTVIQ-UHFFFAOYSA-N
XLogP7.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethylphenyl) 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate
CID 2072155
4-[4-[(2,5-dimethylphenyl)carbamoyl]phenoxy]butanoic acid
CID 22687067
N-(2,5-dimethylphenyl)-4-pentoxybenzamide
CID 4935012
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate
CID 19184459
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(4-ethoxyphenoxy)acetate
CID 19180385
(4-chloro-3,5-dimethylphenyl) 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate
CID 2072172
4-N-(2,5-dimethylphenyl)-1-N-(4-ethoxyphenyl)benzene-1,4-dicarboxamide
CID 109049620
4-butoxy-N-[2-(2,5-dimethylanilino)-2-oxoethyl]benzamide
CID 9314100
[4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-methoxyphenoxy)butanoate
CID 19176404
N-(2,5-dimethylphenyl)-4-(4-ethoxyphenoxy)butanamide
CID 7991934
[4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206146
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2-ethylphenoxy)acetate
CID 19180303

Frequently Asked Questions

What is the IUPAC name of [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate?
The IUPAC name of [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate (CID 2072193) is [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate.
What is the SMILES notation for [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate?
The canonical SMILES for [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate is CCC(C)(C)c1ccc(OCCCC(=O)Oc2ccc(C(=O)Nc3cc(C)ccc3C)cc2)cc1.
What is the InChIKey of [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate?
The InChIKey is LJYASNZHLKTVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO4/c1-6-30(4,5)24-13-17-25(18-14-24)34-19-7-8-28(32)35-26-15-11-23(12-16-26)29(33)31-27-20-21(2)9-10-22(27)3/h9-18,20H,6-8,19H2,1-5H3,(H,31,33).
What are the key properties of [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate?
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate has a molecular weight of 473.61 g/mol, XLogP of 7.01, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate is sourced from PubChem (CID 2072193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).