[4-[(4-methoxyphenyl)carbamoyl]phenyl] 4-(2-bromo-4-propan-2-ylphenoxy)butanoate

C27H28BrNO5 — CID 19206420

IUPAC[4-[(4-methoxyphenyl)carbamoyl]phenyl] 4-(2-bromo-4-propan-2-ylphenoxy)butanoate
SMILESCOc1ccc(NC(=O)c2ccc(OC(=O)CCCOc3ccc(C(C)C)cc3Br)cc2)cc1
InChIInChI=1S/C27H28BrNO5/c1-18(2)20-8-15-25(24(28)17-20)33-16-4-5-26(30)34-23-11-6-19(7-12-23)27(31)29-21-9-13-22(32-3)14-10-21/h6-15,17-18H,4-5,16H2,1-3H3,(H,29,31)
InChIKeyIPESWCHDPSBRLI-UHFFFAOYSA-N
MW526.43 g/mol
LogP6.60
Rot. Bonds10

About [4-[(4-methoxyphenyl)carbamoyl]phenyl] 4-(2-bromo-4-propan-2-ylphenoxy)butanoate

[4-[(4-methoxyphenyl)carbamoyl]phenyl] 4-(2-bromo-4-propan-2-ylphenoxy)butanoate (PubChem CID 19206420) has the molecular formula C27H28BrNO5 and a molecular weight of 526.43 g/mol. Its IUPAC name is [4-[(4-methoxyphenyl)carbamoyl]phenyl] 4-(2-bromo-4-propan-2-ylphenoxy)butanoate.

Molecular Properties

Compound Name[4-[(4-methoxyphenyl)carbamoyl]phenyl] 4-(2-bromo-4-propan-2-ylphenoxy)butanoate
PubChem CID19206420
Molecular FormulaC27H28BrNO5
Molecular Weight526.43 g/mol
Exact Mass525.12
IUPAC Name[4-[(4-methoxyphenyl)carbamoyl]phenyl] 4-(2-bromo-4-propan-2-ylphenoxy)butanoate
SMILESCOc1ccc(NC(=O)c2ccc(OC(=O)CCCOc3ccc(C(C)C)cc3Br)cc2)cc1
InChIInChI=1S/C27H28BrNO5/c1-18(2)20-8-15-25(24(28)17-20)33-16-4-5-26(30)34-23-11-6-19(7-12-23)27(31)29-21-9-13-22(32-3)14-10-21/h6-15,17-18H,4-5,16H2,1-3H3,(H,29,31)
InChIKeyIPESWCHDPSBRLI-UHFFFAOYSA-N
XLogP6.60
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.43
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-methoxyphenyl)butanamide
CID 19206206
phenyl 4-(2-bromo-4-propan-2-ylphenoxy)butanoate
CID 19206375
[4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-methoxyphenoxy)butanoate
CID 19176404
(2-bromo-4-methylphenyl) 4-(2-bromo-4-propan-2-ylphenoxy)butanoate
CID 19206397
N-(4-acetylphenyl)-4-(2-bromo-4-propan-2-ylphenoxy)butanamide
CID 19206321
4-(2-bromo-4-propan-2-ylphenoxy)-N-(3,4-dimethoxyphenyl)butanamide
CID 19206218
4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-pentoxyphenyl)butanamide
CID 19206216
[4-[(4-methoxyphenyl)carbamoyl]phenyl] 2-(2-bromophenoxy)acetate
CID 19180167
4-(4-methoxyphenoxy)-N-(4-propan-2-ylphenyl)benzamide
CID 16651154
3-bromo-4-(2-methoxyethoxy)-N-[4-(2-methylpropoxy)phenyl]benzamide
CID 17356436
4-(2-bromo-4-propan-2-ylphenoxy)-N-[4-(diethylamino)phenyl]butanamide
CID 19206319
3-bromo-4-(3-methylbutoxy)-N-[4-(3-methylbutoxy)phenyl]benzamide
CID 17339461

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methoxyphenyl)carbamoyl]phenyl] 4-(2-bromo-4-propan-2-ylphenoxy)butanoate?
The IUPAC name of [4-[(4-methoxyphenyl)carbamoyl]phenyl] 4-(2-bromo-4-propan-2-ylphenoxy)butanoate (CID 19206420) is [4-[(4-methoxyphenyl)carbamoyl]phenyl] 4-(2-bromo-4-propan-2-ylphenoxy)butanoate.
What is the SMILES notation for [4-[(4-methoxyphenyl)carbamoyl]phenyl] 4-(2-bromo-4-propan-2-ylphenoxy)butanoate?
The canonical SMILES for [4-[(4-methoxyphenyl)carbamoyl]phenyl] 4-(2-bromo-4-propan-2-ylphenoxy)butanoate is COc1ccc(NC(=O)c2ccc(OC(=O)CCCOc3ccc(C(C)C)cc3Br)cc2)cc1.
What is the InChIKey of [4-[(4-methoxyphenyl)carbamoyl]phenyl] 4-(2-bromo-4-propan-2-ylphenoxy)butanoate?
The InChIKey is IPESWCHDPSBRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrNO5/c1-18(2)20-8-15-25(24(28)17-20)33-16-4-5-26(30)34-23-11-6-19(7-12-23)27(31)29-21-9-13-22(32-3)14-10-21/h6-15,17-18H,4-5,16H2,1-3H3,(H,29,31).
What are the key properties of [4-[(4-methoxyphenyl)carbamoyl]phenyl] 4-(2-bromo-4-propan-2-ylphenoxy)butanoate?
[4-[(4-methoxyphenyl)carbamoyl]phenyl] 4-(2-bromo-4-propan-2-ylphenoxy)butanoate has a molecular weight of 526.43 g/mol, XLogP of 6.60, 10 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] 4-(2-bromo-4-propan-2-ylphenoxy)butanoate is sourced from PubChem (CID 19206420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).