(2R,4R)-4-(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydro-2H-benzo[h][1,3]benzoxazine

C25H20ClNO2 — CID 101370246

IUPAC(2R,4R)-4-(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydro-2H-benzo[h][1,3]benzoxazine
SMILESCOc1ccc([C@@H]2N[C@H](c3ccc(Cl)cc3)c3ccc4ccccc4c3O2)cc1
InChIInChI=1S/C25H20ClNO2/c1-28-20-13-8-18(9-14-20)25-27-23(17-6-11-19(26)12-7-17)22-15-10-16-4-2-3-5-21(16)24(22)29-25/h2-15,23,25,27H,1H3/t23-,25-/m1/s1
InChIKeyBDFJGHXHNCFWLD-ILBGXUMGSA-N
MW401.89 g/mol
LogP6.27
Rot. Bonds3

About (2R,4R)-4-(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydro-2H-benzo[h][1,3]benzoxazine

(2R,4R)-4-(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydro-2H-benzo[h][1,3]benzoxazine (PubChem CID 101370246) has the molecular formula C25H20ClNO2 and a molecular weight of 401.89 g/mol. Its IUPAC name is (2R,4R)-4-(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydro-2H-benzo[h][1,3]benzoxazine.

Molecular Properties

Compound Name(2R,4R)-4-(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydro-2H-benzo[h][1,3]benzoxazine
PubChem CID101370246
Molecular FormulaC25H20ClNO2
Molecular Weight401.89 g/mol
Exact Mass401.12
IUPAC Name(2R,4R)-4-(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydro-2H-benzo[h][1,3]benzoxazine
SMILESCOc1ccc([C@@H]2N[C@H](c3ccc(Cl)cc3)c3ccc4ccccc4c3O2)cc1
InChIInChI=1S/C25H20ClNO2/c1-28-20-13-8-18(9-14-20)25-27-23(17-6-11-19(26)12-7-17)22-15-10-16-4-2-3-5-21(16)24(22)29-25/h2-15,23,25,27H,1H3/t23-,25-/m1/s1
InChIKeyBDFJGHXHNCFWLD-ILBGXUMGSA-N
XLogP6.27
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.89
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,4R)-4-(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydro-2H-benzo[h][1,3]benzoxazine with MolForge

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Related Compounds

6-[(4-chlorophenoxy)methyl]-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 3913846
(2S,3S)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)oxirane
CID 101333877
(4R)-2-amino-4-(4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 700282
6-chloro-2-(4-methoxyphenyl)-4-phenyl-1,2,3,4-tetrahydroquinazoline
CID 15566168
(3S)-3-(4-methoxyphenyl)-2,3-dihydrobenzo[f]chromen-1-one
CID 102367587
(1R,3S)-3-(4-chlorophenyl)-1-(3-nitrophenyl)-2,3-dihydro-1H-benzo[f][1,3]benzoxazine
CID 101242890
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3-dihydro-1H-isoindole
CID 15859200
7-chloro-1-(4-methoxyphenyl)-3-methyl-1,2,3,4-tetrahydroisoquinoline
CID 83970620
anisole;1,4-dichlorobenzene
CID 175517246
(2S)-5-chloro-2-(4-methoxyphenyl)-2,3-dihydro-1,3-benzoxazole
CID 6929817
(2S,4R)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-benzo[h]chromen-4-ol
CID 10384269
methyl 3-(4-chlorophenyl)-2-cyano-3H-benzo[g][1]benzofuran-2-carboximidate
CID 102134146

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydro-2H-benzo[h][1,3]benzoxazine?
The IUPAC name of (2R,4R)-4-(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydro-2H-benzo[h][1,3]benzoxazine (CID 101370246) is (2R,4R)-4-(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydro-2H-benzo[h][1,3]benzoxazine.
What is the SMILES notation for (2R,4R)-4-(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydro-2H-benzo[h][1,3]benzoxazine?
The canonical SMILES for (2R,4R)-4-(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydro-2H-benzo[h][1,3]benzoxazine is COc1ccc([C@@H]2N[C@H](c3ccc(Cl)cc3)c3ccc4ccccc4c3O2)cc1.
What is the InChIKey of (2R,4R)-4-(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydro-2H-benzo[h][1,3]benzoxazine?
The InChIKey is BDFJGHXHNCFWLD-ILBGXUMGSA-N. The full InChI is InChI=1S/C25H20ClNO2/c1-28-20-13-8-18(9-14-20)25-27-23(17-6-11-19(26)12-7-17)22-15-10-16-4-2-3-5-21(16)24(22)29-25/h2-15,23,25,27H,1H3/t23-,25-/m1/s1.
What are the key properties of (2R,4R)-4-(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydro-2H-benzo[h][1,3]benzoxazine?
(2R,4R)-4-(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydro-2H-benzo[h][1,3]benzoxazine has a molecular weight of 401.89 g/mol, XLogP of 6.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydro-2H-benzo[h][1,3]benzoxazine is sourced from PubChem (CID 101370246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).