2-(5-chloro-6-methoxynaphthalen-2-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]hept-1-en-1-one

C29H33ClN2O3 — CID 87346663

IUPAC2-(5-chloro-6-methoxynaphthalen-2-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]hept-1-en-1-one
SMILESCCCCC(C(=C=O)c1ccc2c(Cl)c(OC)ccc2c1)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C29H33ClN2O3/c1-4-5-6-27(32-17-15-31(16-18-32)23-9-11-24(34-2)12-10-23)26(20-33)22-7-13-25-21(19-22)8-14-28(35-3)29(25)30/h7-14,19,27H,4-6,15-18H2,1-3H3
InChIKeyWAVHYXTUSOZGHG-UHFFFAOYSA-N
MW493.05 g/mol
LogP6.11
Rot. Bonds9

About 2-(5-chloro-6-methoxynaphthalen-2-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]hept-1-en-1-one

2-(5-chloro-6-methoxynaphthalen-2-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]hept-1-en-1-one (PubChem CID 87346663) has the molecular formula C29H33ClN2O3 and a molecular weight of 493.05 g/mol. Its IUPAC name is 2-(5-chloro-6-methoxynaphthalen-2-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]hept-1-en-1-one.

Molecular Properties

Compound Name2-(5-chloro-6-methoxynaphthalen-2-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]hept-1-en-1-one
PubChem CID87346663
Molecular FormulaC29H33ClN2O3
Molecular Weight493.05 g/mol
Exact Mass492.22
IUPAC Name2-(5-chloro-6-methoxynaphthalen-2-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]hept-1-en-1-one
SMILESCCCCC(C(=C=O)c1ccc2c(Cl)c(OC)ccc2c1)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C29H33ClN2O3/c1-4-5-6-27(32-17-15-31(16-18-32)23-9-11-24(34-2)12-10-23)26(20-33)22-7-13-25-21(19-22)8-14-28(35-3)29(25)30/h7-14,19,27H,4-6,15-18H2,1-3H3
InChIKeyWAVHYXTUSOZGHG-UHFFFAOYSA-N
XLogP6.11
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.05
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-6-methoxynaphthalen-2-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]hept-1-en-1-one?
The IUPAC name of 2-(5-chloro-6-methoxynaphthalen-2-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]hept-1-en-1-one (CID 87346663) is 2-(5-chloro-6-methoxynaphthalen-2-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]hept-1-en-1-one.
What is the SMILES notation for 2-(5-chloro-6-methoxynaphthalen-2-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]hept-1-en-1-one?
The canonical SMILES for 2-(5-chloro-6-methoxynaphthalen-2-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]hept-1-en-1-one is CCCCC(C(=C=O)c1ccc2c(Cl)c(OC)ccc2c1)N1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of 2-(5-chloro-6-methoxynaphthalen-2-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]hept-1-en-1-one?
The InChIKey is WAVHYXTUSOZGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O3/c1-4-5-6-27(32-17-15-31(16-18-32)23-9-11-24(34-2)12-10-23)26(20-33)22-7-13-25-21(19-22)8-14-28(35-3)29(25)30/h7-14,19,27H,4-6,15-18H2,1-3H3.
What are the key properties of 2-(5-chloro-6-methoxynaphthalen-2-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]hept-1-en-1-one?
2-(5-chloro-6-methoxynaphthalen-2-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]hept-1-en-1-one has a molecular weight of 493.05 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-6-methoxynaphthalen-2-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]hept-1-en-1-one is sourced from PubChem (CID 87346663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).