3-[(2S)-1-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-hydroxychromen-2-one

C31H23BrO3 — CID 57186316

IUPAC3-[(2S)-1-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1[C@H]1CCc2ccccc2C1c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C31H23BrO3/c32-23-16-13-20(14-17-23)19-9-11-22(12-10-19)28-24-6-2-1-5-21(24)15-18-26(28)29-30(33)25-7-3-4-8-27(25)35-31(29)34/h1-14,16-17,26,28,33H,15,18H2/t26-,28?/m0/s1
InChIKeyGZUXXDQWDVPDRN-QODXOHEASA-N
MW523.43 g/mol
LogP7.79
Rot. Bonds3

About 3-[(2S)-1-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-hydroxychromen-2-one

3-[(2S)-1-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-hydroxychromen-2-one (PubChem CID 57186316) has the molecular formula C31H23BrO3 and a molecular weight of 523.43 g/mol. Its IUPAC name is 3-[(2S)-1-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[(2S)-1-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-hydroxychromen-2-one
PubChem CID57186316
Molecular FormulaC31H23BrO3
Molecular Weight523.43 g/mol
Exact Mass522.08
IUPAC Name3-[(2S)-1-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1[C@H]1CCc2ccccc2C1c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C31H23BrO3/c32-23-16-13-20(14-17-23)19-9-11-22(12-10-19)28-24-6-2-1-5-21(24)15-18-26(28)29-30(33)25-7-3-4-8-27(25)35-31(29)34/h1-14,16-17,26,28,33H,15,18H2/t26-,28?/m0/s1
InChIKeyGZUXXDQWDVPDRN-QODXOHEASA-N
XLogP7.79
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.43
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[(2S)-1-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-hydroxychromen-2-one (CID 57186316) is 3-[(2S)-1-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[(2S)-1-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[(2S)-1-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-hydroxychromen-2-one is O=c1oc2ccccc2c(O)c1[C@H]1CCc2ccccc2C1c1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of 3-[(2S)-1-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-hydroxychromen-2-one?
The InChIKey is GZUXXDQWDVPDRN-QODXOHEASA-N. The full InChI is InChI=1S/C31H23BrO3/c32-23-16-13-20(14-17-23)19-9-11-22(12-10-19)28-24-6-2-1-5-21(24)15-18-26(28)29-30(33)25-7-3-4-8-27(25)35-31(29)34/h1-14,16-17,26,28,33H,15,18H2/t26-,28?/m0/s1.
What are the key properties of 3-[(2S)-1-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-hydroxychromen-2-one?
3-[(2S)-1-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-hydroxychromen-2-one has a molecular weight of 523.43 g/mol, XLogP of 7.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-hydroxychromen-2-one is sourced from PubChem (CID 57186316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).