2-[4-(4-hydroxyphenyl)-6-(3-oxobenzo[f]chromen-2-yl)-2-pyridinyl]benzo[f]chromen-3-one

C37H21NO5 — CID 155812709

IUPAC2-[4-(4-hydroxyphenyl)-6-(3-oxobenzo[f]chromen-2-yl)-2-pyridinyl]benzo[f]chromen-3-one
SMILESO=c1oc2ccc3ccccc3c2cc1-c1cc(-c2ccc(O)cc2)cc(-c2cc3c(ccc4ccccc43)oc2=O)n1
InChIInChI=1S/C37H21NO5/c39-25-13-9-21(10-14-25)24-17-32(30-19-28-26-7-3-1-5-22(26)11-15-34(28)42-36(30)40)38-33(18-24)31-20-29-27-8-4-2-6-23(27)12-16-35(29)43-37(31)41/h1-20,39H
InChIKeyXBTNYYNFWNDLBJ-UHFFFAOYSA-N
MW559.58 g/mol
LogP8.31
Rot. Bonds3

About 2-[4-(4-hydroxyphenyl)-6-(3-oxobenzo[f]chromen-2-yl)-2-pyridinyl]benzo[f]chromen-3-one

2-[4-(4-hydroxyphenyl)-6-(3-oxobenzo[f]chromen-2-yl)-2-pyridinyl]benzo[f]chromen-3-one (PubChem CID 155812709) has the molecular formula C37H21NO5 and a molecular weight of 559.58 g/mol. Its IUPAC name is 2-[4-(4-hydroxyphenyl)-6-(3-oxobenzo[f]chromen-2-yl)-2-pyridinyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name2-[4-(4-hydroxyphenyl)-6-(3-oxobenzo[f]chromen-2-yl)-2-pyridinyl]benzo[f]chromen-3-one
PubChem CID155812709
Molecular FormulaC37H21NO5
Molecular Weight559.58 g/mol
Exact Mass559.14
IUPAC Name2-[4-(4-hydroxyphenyl)-6-(3-oxobenzo[f]chromen-2-yl)-2-pyridinyl]benzo[f]chromen-3-one
SMILESO=c1oc2ccc3ccccc3c2cc1-c1cc(-c2ccc(O)cc2)cc(-c2cc3c(ccc4ccccc43)oc2=O)n1
InChIInChI=1S/C37H21NO5/c39-25-13-9-21(10-14-25)24-17-32(30-19-28-26-7-3-1-5-22(26)11-15-34(28)42-36(30)40)38-33(18-24)31-20-29-27-8-4-2-6-23(27)12-16-35(29)43-37(31)41/h1-20,39H
InChIKeyXBTNYYNFWNDLBJ-UHFFFAOYSA-N
XLogP8.31
TPSA93.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.58
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(4-hydroxyphenyl)benzo[f]chromen-3-one
CID 102366848
3-[4-[4-[2,6-bis(2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(2-oxochromen-3-yl)-2-pyridinyl]chromen-2-one
CID 155815853
2-(4-anthracen-9-ylphenyl)benzo[f]chromen-3-one
CID 102171378
3-(4-hydroxyphenyl)-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3655984
2-iodobenzo[f]chromen-3-one
CID 71734520
2-(3,4-dimethoxyphenyl)benzo[f]chromen-3-one
CID 747847
2-[6-(4-bromophenyl)-2-[(4-fluorophenyl)methyl]pyrimidin-4-yl]benzo[f]chromen-3-one
CID 122188909
2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzo[f]chromen-3-one
CID 20904250
2-[2-[(4-fluorophenyl)methyl]-6-(4-nitrophenyl)pyrimidin-4-yl]benzo[f]chromen-3-one
CID 122188915
2-[2-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-4-yl]benzo[f]chromen-3-one
CID 2185414
2-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzo[f]chromen-3-one
CID 4036429
2-(5-acetyl-6-oxopyran-2-yl)benzo[f]chromen-3-one
CID 71770111

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-hydroxyphenyl)-6-(3-oxobenzo[f]chromen-2-yl)-2-pyridinyl]benzo[f]chromen-3-one?
The IUPAC name of 2-[4-(4-hydroxyphenyl)-6-(3-oxobenzo[f]chromen-2-yl)-2-pyridinyl]benzo[f]chromen-3-one (CID 155812709) is 2-[4-(4-hydroxyphenyl)-6-(3-oxobenzo[f]chromen-2-yl)-2-pyridinyl]benzo[f]chromen-3-one.
What is the SMILES notation for 2-[4-(4-hydroxyphenyl)-6-(3-oxobenzo[f]chromen-2-yl)-2-pyridinyl]benzo[f]chromen-3-one?
The canonical SMILES for 2-[4-(4-hydroxyphenyl)-6-(3-oxobenzo[f]chromen-2-yl)-2-pyridinyl]benzo[f]chromen-3-one is O=c1oc2ccc3ccccc3c2cc1-c1cc(-c2ccc(O)cc2)cc(-c2cc3c(ccc4ccccc43)oc2=O)n1.
What is the InChIKey of 2-[4-(4-hydroxyphenyl)-6-(3-oxobenzo[f]chromen-2-yl)-2-pyridinyl]benzo[f]chromen-3-one?
The InChIKey is XBTNYYNFWNDLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21NO5/c39-25-13-9-21(10-14-25)24-17-32(30-19-28-26-7-3-1-5-22(26)11-15-34(28)42-36(30)40)38-33(18-24)31-20-29-27-8-4-2-6-23(27)12-16-35(29)43-37(31)41/h1-20,39H.
What are the key properties of 2-[4-(4-hydroxyphenyl)-6-(3-oxobenzo[f]chromen-2-yl)-2-pyridinyl]benzo[f]chromen-3-one?
2-[4-(4-hydroxyphenyl)-6-(3-oxobenzo[f]chromen-2-yl)-2-pyridinyl]benzo[f]chromen-3-one has a molecular weight of 559.58 g/mol, XLogP of 8.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-hydroxyphenyl)-6-(3-oxobenzo[f]chromen-2-yl)-2-pyridinyl]benzo[f]chromen-3-one is sourced from PubChem (CID 155812709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).