7-[3-hydroxy-5-[2-oxo-3-(4-pentylphenyl)chromen-7-yl]pentyl]-3-(4-pentylphenyl)chromen-2-one

C45H48O5 — CID 153454826

IUPAC7-[3-hydroxy-5-[2-oxo-3-(4-pentylphenyl)chromen-7-yl]pentyl]-3-(4-pentylphenyl)chromen-2-one
SMILESCCCCCc1ccc(-c2cc3ccc(CCC(O)CCc4ccc5cc(-c6ccc(CCCCC)cc6)c(=O)oc5c4)cc3oc2=O)cc1
InChIInChI=1S/C45H48O5/c1-3-5-7-9-31-11-19-35(20-12-31)40-29-37-23-15-33(27-42(37)49-44(40)47)17-25-39(46)26-18-34-16-24-38-30-41(45(48)50-43(38)28-34)36-21-13-32(14-22-36)10-8-6-4-2/h11-16,19-24,27-30,39,46H,3-10,17-18,25-26H2,1-2H3
InChIKeyKANKSNQLJXLDIA-UHFFFAOYSA-N
MW668.87 g/mol
LogP10.63
Rot. Bonds16

About 7-[3-hydroxy-5-[2-oxo-3-(4-pentylphenyl)chromen-7-yl]pentyl]-3-(4-pentylphenyl)chromen-2-one

7-[3-hydroxy-5-[2-oxo-3-(4-pentylphenyl)chromen-7-yl]pentyl]-3-(4-pentylphenyl)chromen-2-one (PubChem CID 153454826) has the molecular formula C45H48O5 and a molecular weight of 668.87 g/mol. Its IUPAC name is 7-[3-hydroxy-5-[2-oxo-3-(4-pentylphenyl)chromen-7-yl]pentyl]-3-(4-pentylphenyl)chromen-2-one.

Molecular Properties

Compound Name7-[3-hydroxy-5-[2-oxo-3-(4-pentylphenyl)chromen-7-yl]pentyl]-3-(4-pentylphenyl)chromen-2-one
PubChem CID153454826
Molecular FormulaC45H48O5
Molecular Weight668.87 g/mol
Exact Mass668.35
IUPAC Name7-[3-hydroxy-5-[2-oxo-3-(4-pentylphenyl)chromen-7-yl]pentyl]-3-(4-pentylphenyl)chromen-2-one
SMILESCCCCCc1ccc(-c2cc3ccc(CCC(O)CCc4ccc5cc(-c6ccc(CCCCC)cc6)c(=O)oc5c4)cc3oc2=O)cc1
InChIInChI=1S/C45H48O5/c1-3-5-7-9-31-11-19-35(20-12-31)40-29-37-23-15-33(27-42(37)49-44(40)47)17-25-39(46)26-18-34-16-24-38-30-41(45(48)50-43(38)28-34)36-21-13-32(14-22-36)10-8-6-4-2/h11-16,19-24,27-30,39,46H,3-10,17-18,25-26H2,1-2H3
InChIKeyKANKSNQLJXLDIA-UHFFFAOYSA-N
XLogP10.63
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.87
LogP ≤ 510.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(3-hydroxypentyl)-3-phenylchromen-2-one
CID 146412094
7-[4-hydroxy-7-(2-oxo-3-phenylchromen-7-yl)heptyl]-3-phenylchromen-2-one
CID 153454846
[2-oxo-3-(4-pentylphenyl)chromen-7-yl] acetate
CID 126596683
[2-oxo-3-(4-pentylphenyl)chromen-7-yl]oxymethyl 2-methylpropanoate
CID 153303633
7-(3-hydroxypropyl)-3-(4-methoxyphenyl)chromen-2-one
CID 58402410
7-butyl-3-(2-methylimidazo[1,2-a]pyridin-6-yl)chromen-2-one
CID 118041632
3-(2-ethyl-4-pentylphenyl)-7-sulfanylchromen-2-one
CID 126606369
7-hydroxy-3-(2-methoxy-4-pentylphenyl)chromen-2-one
CID 146412159
7-(4-ethenoxy-2,4-dimethylpentan-2-yl)oxy-3-(4-pentylphenyl)chromen-2-one
CID 138735827
3-(4-butoxyphenyl)-7-(hydroxymethoxy)chromen-2-one
CID 126606414
3-(2-ethyl-4-hexylphenyl)-7-methoxychromen-2-one
CID 166685960
4-(4-pentylphenyl)-7-phenyl-1,3-benzodioxol-2-one
CID 140702854

Frequently Asked Questions

What is the IUPAC name of 7-[3-hydroxy-5-[2-oxo-3-(4-pentylphenyl)chromen-7-yl]pentyl]-3-(4-pentylphenyl)chromen-2-one?
The IUPAC name of 7-[3-hydroxy-5-[2-oxo-3-(4-pentylphenyl)chromen-7-yl]pentyl]-3-(4-pentylphenyl)chromen-2-one (CID 153454826) is 7-[3-hydroxy-5-[2-oxo-3-(4-pentylphenyl)chromen-7-yl]pentyl]-3-(4-pentylphenyl)chromen-2-one.
What is the SMILES notation for 7-[3-hydroxy-5-[2-oxo-3-(4-pentylphenyl)chromen-7-yl]pentyl]-3-(4-pentylphenyl)chromen-2-one?
The canonical SMILES for 7-[3-hydroxy-5-[2-oxo-3-(4-pentylphenyl)chromen-7-yl]pentyl]-3-(4-pentylphenyl)chromen-2-one is CCCCCc1ccc(-c2cc3ccc(CCC(O)CCc4ccc5cc(-c6ccc(CCCCC)cc6)c(=O)oc5c4)cc3oc2=O)cc1.
What is the InChIKey of 7-[3-hydroxy-5-[2-oxo-3-(4-pentylphenyl)chromen-7-yl]pentyl]-3-(4-pentylphenyl)chromen-2-one?
The InChIKey is KANKSNQLJXLDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48O5/c1-3-5-7-9-31-11-19-35(20-12-31)40-29-37-23-15-33(27-42(37)49-44(40)47)17-25-39(46)26-18-34-16-24-38-30-41(45(48)50-43(38)28-34)36-21-13-32(14-22-36)10-8-6-4-2/h11-16,19-24,27-30,39,46H,3-10,17-18,25-26H2,1-2H3.
What are the key properties of 7-[3-hydroxy-5-[2-oxo-3-(4-pentylphenyl)chromen-7-yl]pentyl]-3-(4-pentylphenyl)chromen-2-one?
7-[3-hydroxy-5-[2-oxo-3-(4-pentylphenyl)chromen-7-yl]pentyl]-3-(4-pentylphenyl)chromen-2-one has a molecular weight of 668.87 g/mol, XLogP of 10.63, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-hydroxy-5-[2-oxo-3-(4-pentylphenyl)chromen-7-yl]pentyl]-3-(4-pentylphenyl)chromen-2-one is sourced from PubChem (CID 153454826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).