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

C34H31NO5 — CID 10768631

IUPAC(2R)-2-(3-cyclopentyloxy-4-methoxyphenyl)-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione
SMILESCOc1ccc([C@]2(Cc3ccncc3)C(=O)c3ccc(OCc4ccccc4)cc3C2=O)cc1OC1CCCC1
InChIInChI=1S/C34H31NO5/c1-38-30-14-11-25(19-31(30)40-26-9-5-6-10-26)34(21-23-15-17-35-18-16-23)32(36)28-13-12-27(20-29(28)33(34)37)39-22-24-7-3-2-4-8-24/h2-4,7-8,11-20,26H,5-6,9-10,21-22H2,1H3/t34-/m1/s1
InChIKeyOGBJRNXYVDSUAD-UUWRZZSWSA-N
MW533.62 g/mol
LogP6.55
Rot. Bonds9

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

(2R)-2-(3-cyclopentyloxy-4-methoxyphenyl)-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione (PubChem CID 10768631) has the molecular formula C34H31NO5 and a molecular weight of 533.62 g/mol. Its IUPAC name is (2R)-2-(3-cyclopentyloxy-4-methoxyphenyl)-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione.

Molecular Properties

Compound Name(2R)-2-(3-cyclopentyloxy-4-methoxyphenyl)-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione
PubChem CID10768631
Molecular FormulaC34H31NO5
Molecular Weight533.62 g/mol
Exact Mass533.22
IUPAC Name(2R)-2-(3-cyclopentyloxy-4-methoxyphenyl)-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione
SMILESCOc1ccc([C@]2(Cc3ccncc3)C(=O)c3ccc(OCc4ccccc4)cc3C2=O)cc1OC1CCCC1
InChIInChI=1S/C34H31NO5/c1-38-30-14-11-25(19-31(30)40-26-9-5-6-10-26)34(21-23-15-17-35-18-16-23)32(36)28-13-12-27(20-29(28)33(34)37)39-22-24-7-3-2-4-8-24/h2-4,7-8,11-20,26H,5-6,9-10,21-22H2,1H3/t34-/m1/s1
InChIKeyOGBJRNXYVDSUAD-UUWRZZSWSA-N
XLogP6.55
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.62
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-cyclopentyloxy-4-methoxyphenyl)-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione?
The IUPAC name of (2R)-2-(3-cyclopentyloxy-4-methoxyphenyl)-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione (CID 10768631) is (2R)-2-(3-cyclopentyloxy-4-methoxyphenyl)-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione.
What is the SMILES notation for (2R)-2-(3-cyclopentyloxy-4-methoxyphenyl)-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione?
The canonical SMILES for (2R)-2-(3-cyclopentyloxy-4-methoxyphenyl)-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione is COc1ccc([C@]2(Cc3ccncc3)C(=O)c3ccc(OCc4ccccc4)cc3C2=O)cc1OC1CCCC1.
What is the InChIKey of (2R)-2-(3-cyclopentyloxy-4-methoxyphenyl)-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione?
The InChIKey is OGBJRNXYVDSUAD-UUWRZZSWSA-N. The full InChI is InChI=1S/C34H31NO5/c1-38-30-14-11-25(19-31(30)40-26-9-5-6-10-26)34(21-23-15-17-35-18-16-23)32(36)28-13-12-27(20-29(28)33(34)37)39-22-24-7-3-2-4-8-24/h2-4,7-8,11-20,26H,5-6,9-10,21-22H2,1H3/t34-/m1/s1.
What are the key properties of (2R)-2-(3-cyclopentyloxy-4-methoxyphenyl)-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione?
(2R)-2-(3-cyclopentyloxy-4-methoxyphenyl)-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione has a molecular weight of 533.62 g/mol, XLogP of 6.55, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-cyclopentyloxy-4-methoxyphenyl)-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione is sourced from PubChem (CID 10768631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).