[4-[[4-[1-[(4-methoxyphenyl)carbamoyl]cyclopentyl]phenyl]carbamoyl]phenyl] acetate

C28H28N2O5 — CID 2960231

IUPAC[4-[[4-[1-[(4-methoxyphenyl)carbamoyl]cyclopentyl]phenyl]carbamoyl]phenyl] acetate
SMILESCOc1ccc(NC(=O)C2(c3ccc(NC(=O)c4ccc(OC(C)=O)cc4)cc3)CCCC2)cc1
InChIInChI=1S/C28H28N2O5/c1-19(31)35-25-13-5-20(6-14-25)26(32)29-22-9-7-21(8-10-22)28(17-3-4-18-28)27(33)30-23-11-15-24(34-2)16-12-23/h5-16H,3-4,17-18H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyFMQOPDYVNCVVTD-UHFFFAOYSA-N
MW472.54 g/mol
LogP5.32
Rot. Bonds7

About [4-[[4-[1-[(4-methoxyphenyl)carbamoyl]cyclopentyl]phenyl]carbamoyl]phenyl] acetate

[4-[[4-[1-[(4-methoxyphenyl)carbamoyl]cyclopentyl]phenyl]carbamoyl]phenyl] acetate (PubChem CID 2960231) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is [4-[[4-[1-[(4-methoxyphenyl)carbamoyl]cyclopentyl]phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[4-[1-[(4-methoxyphenyl)carbamoyl]cyclopentyl]phenyl]carbamoyl]phenyl] acetate
PubChem CID2960231
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Name[4-[[4-[1-[(4-methoxyphenyl)carbamoyl]cyclopentyl]phenyl]carbamoyl]phenyl] acetate
SMILESCOc1ccc(NC(=O)C2(c3ccc(NC(=O)c4ccc(OC(C)=O)cc4)cc3)CCCC2)cc1
InChIInChI=1S/C28H28N2O5/c1-19(31)35-25-13-5-20(6-14-25)26(32)29-22-9-7-21(8-10-22)28(17-3-4-18-28)27(33)30-23-11-15-24(34-2)16-12-23/h5-16H,3-4,17-18H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyFMQOPDYVNCVVTD-UHFFFAOYSA-N
XLogP5.32
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[1-[(4-methoxyphenyl)carbamoyl]cyclopentyl]phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [4-[[4-[1-[(4-methoxyphenyl)carbamoyl]cyclopentyl]phenyl]carbamoyl]phenyl] acetate (CID 2960231) is [4-[[4-[1-[(4-methoxyphenyl)carbamoyl]cyclopentyl]phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [4-[[4-[1-[(4-methoxyphenyl)carbamoyl]cyclopentyl]phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [4-[[4-[1-[(4-methoxyphenyl)carbamoyl]cyclopentyl]phenyl]carbamoyl]phenyl] acetate is COc1ccc(NC(=O)C2(c3ccc(NC(=O)c4ccc(OC(C)=O)cc4)cc3)CCCC2)cc1.
What is the InChIKey of [4-[[4-[1-[(4-methoxyphenyl)carbamoyl]cyclopentyl]phenyl]carbamoyl]phenyl] acetate?
The InChIKey is FMQOPDYVNCVVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-19(31)35-25-13-5-20(6-14-25)26(32)29-22-9-7-21(8-10-22)28(17-3-4-18-28)27(33)30-23-11-15-24(34-2)16-12-23/h5-16H,3-4,17-18H2,1-2H3,(H,29,32)(H,30,33).
What are the key properties of [4-[[4-[1-[(4-methoxyphenyl)carbamoyl]cyclopentyl]phenyl]carbamoyl]phenyl] acetate?
[4-[[4-[1-[(4-methoxyphenyl)carbamoyl]cyclopentyl]phenyl]carbamoyl]phenyl] acetate has a molecular weight of 472.54 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[1-[(4-methoxyphenyl)carbamoyl]cyclopentyl]phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 2960231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).