[4-[(4-methoxyphenyl)carbamoyl]phenyl] 2-(2-tert-butylphenoxy)propanoate

C27H29NO5 — CID 53266390

IUPAC[4-[(4-methoxyphenyl)carbamoyl]phenyl] 2-(2-tert-butylphenoxy)propanoate
SMILESCOc1ccc(NC(=O)c2ccc(OC(=O)C(C)Oc3ccccc3C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H29NO5/c1-18(32-24-9-7-6-8-23(24)27(2,3)4)26(30)33-22-14-10-19(11-15-22)25(29)28-20-12-16-21(31-5)17-13-20/h6-18H,1-5H3,(H,28,29)
InChIKeySXSRNYITVSNNHQ-UHFFFAOYSA-N
MW447.53 g/mol
LogP5.62
Rot. Bonds7

About [4-[(4-methoxyphenyl)carbamoyl]phenyl] 2-(2-tert-butylphenoxy)propanoate

[4-[(4-methoxyphenyl)carbamoyl]phenyl] 2-(2-tert-butylphenoxy)propanoate (PubChem CID 53266390) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is [4-[(4-methoxyphenyl)carbamoyl]phenyl] 2-(2-tert-butylphenoxy)propanoate.

Molecular Properties

Compound Name[4-[(4-methoxyphenyl)carbamoyl]phenyl] 2-(2-tert-butylphenoxy)propanoate
PubChem CID53266390
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Name[4-[(4-methoxyphenyl)carbamoyl]phenyl] 2-(2-tert-butylphenoxy)propanoate
SMILESCOc1ccc(NC(=O)c2ccc(OC(=O)C(C)Oc3ccccc3C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H29NO5/c1-18(32-24-9-7-6-8-23(24)27(2,3)4)26(30)33-22-14-10-19(11-15-22)25(29)28-20-12-16-21(31-5)17-13-20/h6-18H,1-5H3,(H,28,29)
InChIKeySXSRNYITVSNNHQ-UHFFFAOYSA-N
XLogP5.62
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(phenylcarbamoyl)phenyl] 2-(2-tert-butylphenoxy)propanoate
CID 53266389
[4-[(4-methoxyphenyl)carbamoyl]phenyl] 2-(2,3-dimethylphenoxy)propanoate
CID 53266767
[4-[(4-methylphenyl)carbamoyl]phenyl] 2-(2,3-dimethylphenoxy)propanoate
CID 53266760
N-(4-acetylphenyl)-2-(2-tert-butylphenoxy)propanamide
CID 53266435
[4-[(4-methylphenyl)carbamoyl]phenyl] 2-(4-methylphenoxy)propanoate
CID 53265852
propan-2-yl 4-[2-(2-tert-butylphenoxy)propanoylamino]benzoate
CID 53266510
4-[2-(4-methoxyphenoxy)propanoylamino]-N-(4-methoxyphenyl)benzamide
CID 55504736
[4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(2,3-dimethylphenoxy)propanoate
CID 53266780
2-methylpropyl 2-[4-[(4-methoxyphenyl)carbamoyl]phenoxy]propanoate
CID 5087489
4-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-N-(4-methoxyphenyl)benzamide
CID 8884358
1-N-(4-methoxyphenyl)-4-N-(2-propan-2-ylphenyl)benzene-1,4-dicarboxamide
CID 109049815
N-(4-methoxyphenyl)-4-[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl]oxybenzamide
CID 7709088

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methoxyphenyl)carbamoyl]phenyl] 2-(2-tert-butylphenoxy)propanoate?
The IUPAC name of [4-[(4-methoxyphenyl)carbamoyl]phenyl] 2-(2-tert-butylphenoxy)propanoate (CID 53266390) is [4-[(4-methoxyphenyl)carbamoyl]phenyl] 2-(2-tert-butylphenoxy)propanoate.
What is the SMILES notation for [4-[(4-methoxyphenyl)carbamoyl]phenyl] 2-(2-tert-butylphenoxy)propanoate?
The canonical SMILES for [4-[(4-methoxyphenyl)carbamoyl]phenyl] 2-(2-tert-butylphenoxy)propanoate is COc1ccc(NC(=O)c2ccc(OC(=O)C(C)Oc3ccccc3C(C)(C)C)cc2)cc1.
What is the InChIKey of [4-[(4-methoxyphenyl)carbamoyl]phenyl] 2-(2-tert-butylphenoxy)propanoate?
The InChIKey is SXSRNYITVSNNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO5/c1-18(32-24-9-7-6-8-23(24)27(2,3)4)26(30)33-22-14-10-19(11-15-22)25(29)28-20-12-16-21(31-5)17-13-20/h6-18H,1-5H3,(H,28,29).
What are the key properties of [4-[(4-methoxyphenyl)carbamoyl]phenyl] 2-(2-tert-butylphenoxy)propanoate?
[4-[(4-methoxyphenyl)carbamoyl]phenyl] 2-(2-tert-butylphenoxy)propanoate has a molecular weight of 447.53 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methoxyphenyl)carbamoyl]phenyl] 2-(2-tert-butylphenoxy)propanoate is sourced from PubChem (CID 53266390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).