2-[(4R)-3-nitro-5-(4-oxochromen-2-yl)-2,4-diphenylpentyl]chromen-4-one

C35H27NO6 — CID 135022921

IUPAC2-[(4R)-3-nitro-5-(4-oxochromen-2-yl)-2,4-diphenylpentyl]chromen-4-one
SMILESO=c1cc(CC(c2ccccc2)C([C@H](Cc2cc(=O)c3ccccc3o2)c2ccccc2)[N+](=O)[O-])oc2ccccc12
InChIInChI=1S/C35H27NO6/c37-31-21-25(41-33-17-9-7-15-27(31)33)19-29(23-11-3-1-4-12-23)35(36(39)40)30(24-13-5-2-6-14-24)20-26-22-32(38)28-16-8-10-18-34(28)42-26/h1-18,21-22,29-30,35H,19-20H2/t29-,30?,35?/m1/s1
InChIKeyDRADVJDDSASJNZ-ALJYJDHKSA-N
MW557.60 g/mol
LogP6.90
Rot. Bonds9

About 2-[(4R)-3-nitro-5-(4-oxochromen-2-yl)-2,4-diphenylpentyl]chromen-4-one

2-[(4R)-3-nitro-5-(4-oxochromen-2-yl)-2,4-diphenylpentyl]chromen-4-one (PubChem CID 135022921) has the molecular formula C35H27NO6 and a molecular weight of 557.60 g/mol. Its IUPAC name is 2-[(4R)-3-nitro-5-(4-oxochromen-2-yl)-2,4-diphenylpentyl]chromen-4-one.

Molecular Properties

Compound Name2-[(4R)-3-nitro-5-(4-oxochromen-2-yl)-2,4-diphenylpentyl]chromen-4-one
PubChem CID135022921
Molecular FormulaC35H27NO6
Molecular Weight557.60 g/mol
Exact Mass557.18
IUPAC Name2-[(4R)-3-nitro-5-(4-oxochromen-2-yl)-2,4-diphenylpentyl]chromen-4-one
SMILESO=c1cc(CC(c2ccccc2)C([C@H](Cc2cc(=O)c3ccccc3o2)c2ccccc2)[N+](=O)[O-])oc2ccccc12
InChIInChI=1S/C35H27NO6/c37-31-21-25(41-33-17-9-7-15-27(31)33)19-29(23-11-3-1-4-12-23)35(36(39)40)30(24-13-5-2-6-14-24)20-26-22-32(38)28-16-8-10-18-34(28)42-26/h1-18,21-22,29-30,35H,19-20H2/t29-,30?,35?/m1/s1
InChIKeyDRADVJDDSASJNZ-ALJYJDHKSA-N
XLogP6.90
TPSA103.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.60
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-3-nitro-5-(4-oxochromen-2-yl)-2,4-diphenylpentyl]chromen-4-one?
The IUPAC name of 2-[(4R)-3-nitro-5-(4-oxochromen-2-yl)-2,4-diphenylpentyl]chromen-4-one (CID 135022921) is 2-[(4R)-3-nitro-5-(4-oxochromen-2-yl)-2,4-diphenylpentyl]chromen-4-one.
What is the SMILES notation for 2-[(4R)-3-nitro-5-(4-oxochromen-2-yl)-2,4-diphenylpentyl]chromen-4-one?
The canonical SMILES for 2-[(4R)-3-nitro-5-(4-oxochromen-2-yl)-2,4-diphenylpentyl]chromen-4-one is O=c1cc(CC(c2ccccc2)C([C@H](Cc2cc(=O)c3ccccc3o2)c2ccccc2)[N+](=O)[O-])oc2ccccc12.
What is the InChIKey of 2-[(4R)-3-nitro-5-(4-oxochromen-2-yl)-2,4-diphenylpentyl]chromen-4-one?
The InChIKey is DRADVJDDSASJNZ-ALJYJDHKSA-N. The full InChI is InChI=1S/C35H27NO6/c37-31-21-25(41-33-17-9-7-15-27(31)33)19-29(23-11-3-1-4-12-23)35(36(39)40)30(24-13-5-2-6-14-24)20-26-22-32(38)28-16-8-10-18-34(28)42-26/h1-18,21-22,29-30,35H,19-20H2/t29-,30?,35?/m1/s1.
What are the key properties of 2-[(4R)-3-nitro-5-(4-oxochromen-2-yl)-2,4-diphenylpentyl]chromen-4-one?
2-[(4R)-3-nitro-5-(4-oxochromen-2-yl)-2,4-diphenylpentyl]chromen-4-one has a molecular weight of 557.60 g/mol, XLogP of 6.90, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-3-nitro-5-(4-oxochromen-2-yl)-2,4-diphenylpentyl]chromen-4-one is sourced from PubChem (CID 135022921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).