[4-[(4-chlorophenyl)carbamoyl]phenyl] 3-(4-butoxy-3-ethoxyphenyl)propanoate

C28H30ClNO5 — CID 19237022

IUPAC[4-[(4-chlorophenyl)carbamoyl]phenyl] 3-(4-butoxy-3-ethoxyphenyl)propanoate
SMILESCCCCOc1ccc(CCC(=O)Oc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)cc1OCC
InChIInChI=1S/C28H30ClNO5/c1-3-5-18-34-25-16-6-20(19-26(25)33-4-2)7-17-27(31)35-24-14-8-21(9-15-24)28(32)30-23-12-10-22(29)11-13-23/h6,8-16,19H,3-5,7,17-18H2,1-2H3,(H,30,32)
InChIKeyCCWHVMWIWZWXTK-UHFFFAOYSA-N
MW496.00 g/mol
LogP6.71
Rot. Bonds12

About [4-[(4-chlorophenyl)carbamoyl]phenyl] 3-(4-butoxy-3-ethoxyphenyl)propanoate

[4-[(4-chlorophenyl)carbamoyl]phenyl] 3-(4-butoxy-3-ethoxyphenyl)propanoate (PubChem CID 19237022) has the molecular formula C28H30ClNO5 and a molecular weight of 496.00 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)carbamoyl]phenyl] 3-(4-butoxy-3-ethoxyphenyl)propanoate.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)carbamoyl]phenyl] 3-(4-butoxy-3-ethoxyphenyl)propanoate
PubChem CID19237022
Molecular FormulaC28H30ClNO5
Molecular Weight496.00 g/mol
Exact Mass495.18
IUPAC Name[4-[(4-chlorophenyl)carbamoyl]phenyl] 3-(4-butoxy-3-ethoxyphenyl)propanoate
SMILESCCCCOc1ccc(CCC(=O)Oc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)cc1OCC
InChIInChI=1S/C28H30ClNO5/c1-3-5-18-34-25-16-6-20(19-26(25)33-4-2)7-17-27(31)35-24-14-8-21(9-15-24)28(32)30-23-12-10-22(29)11-13-23/h6,8-16,19H,3-5,7,17-18H2,1-2H3,(H,30,32)
InChIKeyCCWHVMWIWZWXTK-UHFFFAOYSA-N
XLogP6.71
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.00
LogP ≤ 56.71
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-propan-2-ylphenyl) 3-(4-butoxy-3-ethoxyphenyl)propanoate
CID 2071868
(4-chlorophenyl) 3-(4-ethoxy-3-methoxyphenyl)propanoate
CID 19221915
(4-chloro-3-methylphenyl) 3-(4-butoxy-3-ethoxyphenyl)propanoate
CID 2071877
4-butoxy-3-ethoxy-N-(4-methoxyphenyl)benzamide
CID 27228846
[4-[(4-chlorobenzoyl)amino]phenyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 2532367
4-butoxy-3-ethoxy-N-(4-phenylphenyl)benzamide
CID 9452358
4-butoxy-3-chloro-N-(4-chlorophenyl)-5-ethoxybenzamide
CID 7900588
(4-acetamidophenyl) 3-(4-chlorophenyl)propanoate
CID 51277629
butyl 4-[(3,4-diethoxybenzoyl)amino]benzoate
CID 100534622
3-chloro-N-(4-chlorophenyl)-4-ethoxybenzamide
CID 876518
[4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19180152
[4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(2,4-dichlorophenoxy)acetate
CID 19179674

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)carbamoyl]phenyl] 3-(4-butoxy-3-ethoxyphenyl)propanoate?
The IUPAC name of [4-[(4-chlorophenyl)carbamoyl]phenyl] 3-(4-butoxy-3-ethoxyphenyl)propanoate (CID 19237022) is [4-[(4-chlorophenyl)carbamoyl]phenyl] 3-(4-butoxy-3-ethoxyphenyl)propanoate.
What is the SMILES notation for [4-[(4-chlorophenyl)carbamoyl]phenyl] 3-(4-butoxy-3-ethoxyphenyl)propanoate?
The canonical SMILES for [4-[(4-chlorophenyl)carbamoyl]phenyl] 3-(4-butoxy-3-ethoxyphenyl)propanoate is CCCCOc1ccc(CCC(=O)Oc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)cc1OCC.
What is the InChIKey of [4-[(4-chlorophenyl)carbamoyl]phenyl] 3-(4-butoxy-3-ethoxyphenyl)propanoate?
The InChIKey is CCWHVMWIWZWXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClNO5/c1-3-5-18-34-25-16-6-20(19-26(25)33-4-2)7-17-27(31)35-24-14-8-21(9-15-24)28(32)30-23-12-10-22(29)11-13-23/h6,8-16,19H,3-5,7,17-18H2,1-2H3,(H,30,32).
What are the key properties of [4-[(4-chlorophenyl)carbamoyl]phenyl] 3-(4-butoxy-3-ethoxyphenyl)propanoate?
[4-[(4-chlorophenyl)carbamoyl]phenyl] 3-(4-butoxy-3-ethoxyphenyl)propanoate has a molecular weight of 496.00 g/mol, XLogP of 6.71, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)carbamoyl]phenyl] 3-(4-butoxy-3-ethoxyphenyl)propanoate is sourced from PubChem (CID 19237022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).