(2S,4S)-2,4-bis(4-chlorophenyl)-3-(4-methylphenyl)-2,4-dihydrobenzo[h][1,3]benzoxazine

C31H23Cl2NO — CID 100816977

IUPAC(2S,4S)-2,4-bis(4-chlorophenyl)-3-(4-methylphenyl)-2,4-dihydrobenzo[h][1,3]benzoxazine
SMILESCc1ccc(N2[C@@H](c3ccc(Cl)cc3)c3ccc4ccccc4c3O[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H23Cl2NO/c1-20-6-17-26(18-7-20)34-29(22-8-13-24(32)14-9-22)28-19-12-21-4-2-3-5-27(21)30(28)35-31(34)23-10-15-25(33)16-11-23/h2-19,29,31H,1H3/t29-,31-/m0/s1
InChIKeyONWHVQIDBHBKFS-SMCANUKXSA-N
MW496.44 g/mol
LogP9.14
Rot. Bonds3

About (2S,4S)-2,4-bis(4-chlorophenyl)-3-(4-methylphenyl)-2,4-dihydrobenzo[h][1,3]benzoxazine

(2S,4S)-2,4-bis(4-chlorophenyl)-3-(4-methylphenyl)-2,4-dihydrobenzo[h][1,3]benzoxazine (PubChem CID 100816977) has the molecular formula C31H23Cl2NO and a molecular weight of 496.44 g/mol. Its IUPAC name is (2S,4S)-2,4-bis(4-chlorophenyl)-3-(4-methylphenyl)-2,4-dihydrobenzo[h][1,3]benzoxazine.

Molecular Properties

Compound Name(2S,4S)-2,4-bis(4-chlorophenyl)-3-(4-methylphenyl)-2,4-dihydrobenzo[h][1,3]benzoxazine
PubChem CID100816977
Molecular FormulaC31H23Cl2NO
Molecular Weight496.44 g/mol
Exact Mass495.12
IUPAC Name(2S,4S)-2,4-bis(4-chlorophenyl)-3-(4-methylphenyl)-2,4-dihydrobenzo[h][1,3]benzoxazine
SMILESCc1ccc(N2[C@@H](c3ccc(Cl)cc3)c3ccc4ccccc4c3O[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H23Cl2NO/c1-20-6-17-26(18-7-20)34-29(22-8-13-24(32)14-9-22)28-19-12-21-4-2-3-5-27(21)30(28)35-31(34)23-10-15-25(33)16-11-23/h2-19,29,31H,1H3/t29-,31-/m0/s1
InChIKeyONWHVQIDBHBKFS-SMCANUKXSA-N
XLogP9.14
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.44
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2,4-bis(4-chlorophenyl)-3-(4-methylphenyl)-2,4-dihydrobenzo[h][1,3]benzoxazine?
The IUPAC name of (2S,4S)-2,4-bis(4-chlorophenyl)-3-(4-methylphenyl)-2,4-dihydrobenzo[h][1,3]benzoxazine (CID 100816977) is (2S,4S)-2,4-bis(4-chlorophenyl)-3-(4-methylphenyl)-2,4-dihydrobenzo[h][1,3]benzoxazine.
What is the SMILES notation for (2S,4S)-2,4-bis(4-chlorophenyl)-3-(4-methylphenyl)-2,4-dihydrobenzo[h][1,3]benzoxazine?
The canonical SMILES for (2S,4S)-2,4-bis(4-chlorophenyl)-3-(4-methylphenyl)-2,4-dihydrobenzo[h][1,3]benzoxazine is Cc1ccc(N2[C@@H](c3ccc(Cl)cc3)c3ccc4ccccc4c3O[C@H]2c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2S,4S)-2,4-bis(4-chlorophenyl)-3-(4-methylphenyl)-2,4-dihydrobenzo[h][1,3]benzoxazine?
The InChIKey is ONWHVQIDBHBKFS-SMCANUKXSA-N. The full InChI is InChI=1S/C31H23Cl2NO/c1-20-6-17-26(18-7-20)34-29(22-8-13-24(32)14-9-22)28-19-12-21-4-2-3-5-27(21)30(28)35-31(34)23-10-15-25(33)16-11-23/h2-19,29,31H,1H3/t29-,31-/m0/s1.
What are the key properties of (2S,4S)-2,4-bis(4-chlorophenyl)-3-(4-methylphenyl)-2,4-dihydrobenzo[h][1,3]benzoxazine?
(2S,4S)-2,4-bis(4-chlorophenyl)-3-(4-methylphenyl)-2,4-dihydrobenzo[h][1,3]benzoxazine has a molecular weight of 496.44 g/mol, XLogP of 9.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2,4-bis(4-chlorophenyl)-3-(4-methylphenyl)-2,4-dihydrobenzo[h][1,3]benzoxazine is sourced from PubChem (CID 100816977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).