[3-[2-methoxy-5-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl]phenyl] acetate

C34H34N2O5 — CID 118063383

IUPAC[3-[2-methoxy-5-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl]phenyl] acetate
SMILESCOc1ccc(C(=O)Nc2ccc(-c3ccc(OC4CCN(C)CC4)cc3)cc2)cc1-c1cccc(OC(C)=O)c1
InChIInChI=1S/C34H34N2O5/c1-23(37)40-31-6-4-5-26(21-31)32-22-27(11-16-33(32)39-3)34(38)35-28-12-7-24(8-13-28)25-9-14-29(15-10-25)41-30-17-19-36(2)20-18-30/h4-16,21-22,30H,17-20H2,1-3H3,(H,35,38)
InChIKeyPKCBPDOICXGMAY-UHFFFAOYSA-N
MW550.66 g/mol
LogP6.68
Rot. Bonds8

About [3-[2-methoxy-5-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl]phenyl] acetate

[3-[2-methoxy-5-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl]phenyl] acetate (PubChem CID 118063383) has the molecular formula C34H34N2O5 and a molecular weight of 550.66 g/mol. Its IUPAC name is [3-[2-methoxy-5-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[2-methoxy-5-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl]phenyl] acetate
PubChem CID118063383
Molecular FormulaC34H34N2O5
Molecular Weight550.66 g/mol
Exact Mass550.25
IUPAC Name[3-[2-methoxy-5-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl]phenyl] acetate
SMILESCOc1ccc(C(=O)Nc2ccc(-c3ccc(OC4CCN(C)CC4)cc3)cc2)cc1-c1cccc(OC(C)=O)c1
InChIInChI=1S/C34H34N2O5/c1-23(37)40-31-6-4-5-26(21-31)32-22-27(11-16-33(32)39-3)34(38)35-28-12-7-24(8-13-28)25-9-14-29(15-10-25)41-30-17-19-36(2)20-18-30/h4-16,21-22,30H,17-20H2,1-3H3,(H,35,38)
InChIKeyPKCBPDOICXGMAY-UHFFFAOYSA-N
XLogP6.68
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.66
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [3-[2-methoxy-5-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl]phenyl] acetate?
The IUPAC name of [3-[2-methoxy-5-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl]phenyl] acetate (CID 118063383) is [3-[2-methoxy-5-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl]phenyl] acetate.
What is the SMILES notation for [3-[2-methoxy-5-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl]phenyl] acetate?
The canonical SMILES for [3-[2-methoxy-5-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl]phenyl] acetate is COc1ccc(C(=O)Nc2ccc(-c3ccc(OC4CCN(C)CC4)cc3)cc2)cc1-c1cccc(OC(C)=O)c1.
What is the InChIKey of [3-[2-methoxy-5-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl]phenyl] acetate?
The InChIKey is PKCBPDOICXGMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O5/c1-23(37)40-31-6-4-5-26(21-31)32-22-27(11-16-33(32)39-3)34(38)35-28-12-7-24(8-13-28)25-9-14-29(15-10-25)41-30-17-19-36(2)20-18-30/h4-16,21-22,30H,17-20H2,1-3H3,(H,35,38).
What are the key properties of [3-[2-methoxy-5-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl]phenyl] acetate?
[3-[2-methoxy-5-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl]phenyl] acetate has a molecular weight of 550.66 g/mol, XLogP of 6.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-methoxy-5-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl]phenyl] acetate is sourced from PubChem (CID 118063383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).