3-[(1R)-3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-4-hydroxychromen-2-one

C30H21BrO4 — CID 54718697

IUPAC3-[(1R)-3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-4-hydroxychromen-2-one
SMILESO=C(C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C30H21BrO4/c31-23-16-14-20(15-17-23)19-10-12-22(13-11-19)26(32)18-25(21-6-2-1-3-7-21)28-29(33)24-8-4-5-9-27(24)35-30(28)34/h1-17,25,33H,18H2/t25-/m1/s1
InChIKeyPXUKHUIJBDEIKD-RUZDIDTESA-N
MW525.40 g/mol
LogP7.33
Rot. Bonds6

About 3-[(1R)-3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-4-hydroxychromen-2-one

3-[(1R)-3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-4-hydroxychromen-2-one (PubChem CID 54718697) has the molecular formula C30H21BrO4 and a molecular weight of 525.40 g/mol. Its IUPAC name is 3-[(1R)-3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[(1R)-3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-4-hydroxychromen-2-one
PubChem CID54718697
Molecular FormulaC30H21BrO4
Molecular Weight525.40 g/mol
Exact Mass524.06
IUPAC Name3-[(1R)-3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-4-hydroxychromen-2-one
SMILESO=C(C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C30H21BrO4/c31-23-16-14-20(15-17-23)19-10-12-22(13-11-19)26(32)18-25(21-6-2-1-3-7-21)28-29(33)24-8-4-5-9-27(24)35-30(28)34/h1-17,25,33H,18H2/t25-/m1/s1
InChIKeyPXUKHUIJBDEIKD-RUZDIDTESA-N
XLogP7.33
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.40
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]-4-hydroxychromen-2-one
CID 54706753
4-hydroxy-3-[3-oxo-1-phenyl-3-(4-phenylphenyl)propyl]chromen-2-one
CID 54684642
3-[1-[4-(4-bromophenyl)phenyl]butyl]-4-hydroxychromen-2-one
CID 56998907
3-[1-[4-(4-bromophenyl)phenyl]pentyl]-4-hydroxychromen-2-one
CID 57291068
sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54710741
ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87573197
4-hydroxy-3-[(1S,3R)-3-hydroxy-1-phenyl-3-(4-phenylphenyl)propyl]chromen-2-one
CID 54730049
sodium;ethanol;bis(4-hydroxy-3-(3-oxo-1-phenylpentyl)chromen-2-one)
CID 126465817
propyl 3-(4-hydroxy-2-oxochromen-3-yl)-3-phenylpropanoate
CID 87781345
1-bromobutane;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87484130
3-[(1R)-1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54704925
3-[1-(4-aminophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54695527

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[(1R)-3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-4-hydroxychromen-2-one (CID 54718697) is 3-[(1R)-3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[(1R)-3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[(1R)-3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-4-hydroxychromen-2-one is O=C(C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O)c1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of 3-[(1R)-3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-4-hydroxychromen-2-one?
The InChIKey is PXUKHUIJBDEIKD-RUZDIDTESA-N. The full InChI is InChI=1S/C30H21BrO4/c31-23-16-14-20(15-17-23)19-10-12-22(13-11-19)26(32)18-25(21-6-2-1-3-7-21)28-29(33)24-8-4-5-9-27(24)35-30(28)34/h1-17,25,33H,18H2/t25-/m1/s1.
What are the key properties of 3-[(1R)-3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-4-hydroxychromen-2-one?
3-[(1R)-3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-4-hydroxychromen-2-one has a molecular weight of 525.40 g/mol, XLogP of 7.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 54718697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).