2-(3-cyclopentyloxy-4-methoxyphenyl)-5-(pyridin-4-ylmethoxy)-2-(pyridin-4-ylmethyl)indene-1,3-dione

C33H30N2O5 — CID 10768653

IUPAC2-(3-cyclopentyloxy-4-methoxyphenyl)-5-(pyridin-4-ylmethoxy)-2-(pyridin-4-ylmethyl)indene-1,3-dione
SMILESCOc1ccc(C2(Cc3ccncc3)C(=O)c3ccc(OCc4ccncc4)cc3C2=O)cc1OC1CCCC1
InChIInChI=1S/C33H30N2O5/c1-38-29-9-6-24(18-30(29)40-25-4-2-3-5-25)33(20-22-10-14-34-15-11-22)31(36)27-8-7-26(19-28(27)32(33)37)39-21-23-12-16-35-17-13-23/h6-19,25H,2-5,20-21H2,1H3
InChIKeyGRNCQHVLSKITRO-UHFFFAOYSA-N
MW534.61 g/mol
LogP5.95
Rot. Bonds9

About 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-(pyridin-4-ylmethoxy)-2-(pyridin-4-ylmethyl)indene-1,3-dione

2-(3-cyclopentyloxy-4-methoxyphenyl)-5-(pyridin-4-ylmethoxy)-2-(pyridin-4-ylmethyl)indene-1,3-dione (PubChem CID 10768653) has the molecular formula C33H30N2O5 and a molecular weight of 534.61 g/mol. Its IUPAC name is 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-(pyridin-4-ylmethoxy)-2-(pyridin-4-ylmethyl)indene-1,3-dione.

Molecular Properties

Compound Name2-(3-cyclopentyloxy-4-methoxyphenyl)-5-(pyridin-4-ylmethoxy)-2-(pyridin-4-ylmethyl)indene-1,3-dione
PubChem CID10768653
Molecular FormulaC33H30N2O5
Molecular Weight534.61 g/mol
Exact Mass534.22
IUPAC Name2-(3-cyclopentyloxy-4-methoxyphenyl)-5-(pyridin-4-ylmethoxy)-2-(pyridin-4-ylmethyl)indene-1,3-dione
SMILESCOc1ccc(C2(Cc3ccncc3)C(=O)c3ccc(OCc4ccncc4)cc3C2=O)cc1OC1CCCC1
InChIInChI=1S/C33H30N2O5/c1-38-29-9-6-24(18-30(29)40-25-4-2-3-5-25)33(20-22-10-14-34-15-11-22)31(36)27-8-7-26(19-28(27)32(33)37)39-21-23-12-16-35-17-13-23/h6-19,25H,2-5,20-21H2,1H3
InChIKeyGRNCQHVLSKITRO-UHFFFAOYSA-N
XLogP5.95
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.61
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

CID 137651178
CID 137651178
CID 9850007
CID 9850007
CID 10112210
CID 10112210
CID 10204472
CID 10204472
CID 10551233
CID 10551233
CID 10625774
CID 10625774
CID 10648088
CID 10648088
CID 10718103
CID 10718103
CID 10739717
CID 10739717
CID 10741142
CID 10741142
CID 15093865
CID 15093865
CID 15340688
CID 15340688

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-(pyridin-4-ylmethoxy)-2-(pyridin-4-ylmethyl)indene-1,3-dione?
The IUPAC name of 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-(pyridin-4-ylmethoxy)-2-(pyridin-4-ylmethyl)indene-1,3-dione (CID 10768653) is 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-(pyridin-4-ylmethoxy)-2-(pyridin-4-ylmethyl)indene-1,3-dione.
What is the SMILES notation for 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-(pyridin-4-ylmethoxy)-2-(pyridin-4-ylmethyl)indene-1,3-dione?
The canonical SMILES for 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-(pyridin-4-ylmethoxy)-2-(pyridin-4-ylmethyl)indene-1,3-dione is COc1ccc(C2(Cc3ccncc3)C(=O)c3ccc(OCc4ccncc4)cc3C2=O)cc1OC1CCCC1.
What is the InChIKey of 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-(pyridin-4-ylmethoxy)-2-(pyridin-4-ylmethyl)indene-1,3-dione?
The InChIKey is GRNCQHVLSKITRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O5/c1-38-29-9-6-24(18-30(29)40-25-4-2-3-5-25)33(20-22-10-14-34-15-11-22)31(36)27-8-7-26(19-28(27)32(33)37)39-21-23-12-16-35-17-13-23/h6-19,25H,2-5,20-21H2,1H3.
What are the key properties of 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-(pyridin-4-ylmethoxy)-2-(pyridin-4-ylmethyl)indene-1,3-dione?
2-(3-cyclopentyloxy-4-methoxyphenyl)-5-(pyridin-4-ylmethoxy)-2-(pyridin-4-ylmethyl)indene-1,3-dione has a molecular weight of 534.61 g/mol, XLogP of 5.95, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopentyloxy-4-methoxyphenyl)-5-(pyridin-4-ylmethoxy)-2-(pyridin-4-ylmethyl)indene-1,3-dione is sourced from PubChem (CID 10768653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).