[4-[[2-[[4-(2-chlorophenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate

C27H27ClN2O6 — CID 108931625

IUPAC[4-[[2-[[4-(2-chlorophenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2ccccc2CNC(=O)CCCOc2ccccc2Cl)cc1
InChIInChI=1S/C27H27ClN2O6/c1-2-34-27(33)36-21-15-13-19(14-16-21)26(32)30-23-10-5-3-8-20(23)18-29-25(31)12-7-17-35-24-11-6-4-9-22(24)28/h3-6,8-11,13-16H,2,7,12,17-18H2,1H3,(H,29,31)(H,30,32)
InChIKeyYQEQPYZQQMKMDW-UHFFFAOYSA-N
MW510.97 g/mol
LogP5.60
Rot. Bonds11

About [4-[[2-[[4-(2-chlorophenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate

[4-[[2-[[4-(2-chlorophenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate (PubChem CID 108931625) has the molecular formula C27H27ClN2O6 and a molecular weight of 510.97 g/mol. Its IUPAC name is [4-[[2-[[4-(2-chlorophenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[[2-[[4-(2-chlorophenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
PubChem CID108931625
Molecular FormulaC27H27ClN2O6
Molecular Weight510.97 g/mol
Exact Mass510.16
IUPAC Name[4-[[2-[[4-(2-chlorophenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2ccccc2CNC(=O)CCCOc2ccccc2Cl)cc1
InChIInChI=1S/C27H27ClN2O6/c1-2-34-27(33)36-21-15-13-19(14-16-21)26(32)30-23-10-5-3-8-20(23)18-29-25(31)12-7-17-35-24-11-6-4-9-22(24)28/h3-6,8-11,13-16H,2,7,12,17-18H2,1H3,(H,29,31)(H,30,32)
InChIKeyYQEQPYZQQMKMDW-UHFFFAOYSA-N
XLogP5.60
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.97
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[[2-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931639
ethyl [4-[[2-[[[2-(2-methoxyphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931695
ethyl [4-[[2-[[[2-(2-fluorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931747
[4-[[2-[[(4-ethoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931575
ethyl [4-[[2-[(2-ethylbutanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931667
[4-[(2-benzamidophenyl)methylcarbamoyl]phenyl] ethyl carbonate
CID 108931674
[4-[[2-[[(3,4-dichlorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931501
ethyl [4-[[2-(pentanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate
CID 108931664
ethyl [4-[[2-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931523
ethyl [4-[[2-[[[2-(3-methylphenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931753
[4-[[2-[3-(2-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931068
[4-[[2-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931691

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[4-(2-chlorophenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[[2-[[4-(2-chlorophenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate (CID 108931625) is [4-[[2-[[4-(2-chlorophenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[[2-[[4-(2-chlorophenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[[2-[[4-(2-chlorophenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)Nc2ccccc2CNC(=O)CCCOc2ccccc2Cl)cc1.
What is the InChIKey of [4-[[2-[[4-(2-chlorophenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate?
The InChIKey is YQEQPYZQQMKMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O6/c1-2-34-27(33)36-21-15-13-19(14-16-21)26(32)30-23-10-5-3-8-20(23)18-29-25(31)12-7-17-35-24-11-6-4-9-22(24)28/h3-6,8-11,13-16H,2,7,12,17-18H2,1H3,(H,29,31)(H,30,32).
What are the key properties of [4-[[2-[[4-(2-chlorophenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate?
[4-[[2-[[4-(2-chlorophenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate has a molecular weight of 510.97 g/mol, XLogP of 5.60, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[4-(2-chlorophenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108931625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).