(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl 3-phenyl-2,4-dihydro-1,3-benzoxazine-6-carboxylate

C30H26N2O4 — CID 165154148

IUPAC(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl 3-phenyl-2,4-dihydro-1,3-benzoxazine-6-carboxylate
SMILESO=C(OCc1ccc2c(c1)CN(c1ccccc1)CO2)c1ccc2c(c1)CN(c1ccccc1)CO2
InChIInChI=1S/C30H26N2O4/c33-30(23-12-14-29-25(16-23)18-32(21-36-29)27-9-5-2-6-10-27)34-19-22-11-13-28-24(15-22)17-31(20-35-28)26-7-3-1-4-8-26/h1-16H,17-21H2
InChIKeyYYXXRFSSNFSDLA-UHFFFAOYSA-N
MW478.55 g/mol
LogP5.76
Rot. Bonds5

About (3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl 3-phenyl-2,4-dihydro-1,3-benzoxazine-6-carboxylate

(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl 3-phenyl-2,4-dihydro-1,3-benzoxazine-6-carboxylate (PubChem CID 165154148) has the molecular formula C30H26N2O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is (3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl 3-phenyl-2,4-dihydro-1,3-benzoxazine-6-carboxylate.

Molecular Properties

Compound Name(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl 3-phenyl-2,4-dihydro-1,3-benzoxazine-6-carboxylate
PubChem CID165154148
Molecular FormulaC30H26N2O4
Molecular Weight478.55 g/mol
Exact Mass478.19
IUPAC Name(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl 3-phenyl-2,4-dihydro-1,3-benzoxazine-6-carboxylate
SMILESO=C(OCc1ccc2c(c1)CN(c1ccccc1)CO2)c1ccc2c(c1)CN(c1ccccc1)CO2
InChIInChI=1S/C30H26N2O4/c33-30(23-12-14-29-25(16-23)18-32(21-36-29)27-9-5-2-6-10-27)34-19-22-11-13-28-24(15-22)17-31(20-35-28)26-7-3-1-4-8-26/h1-16H,17-21H2
InChIKeyYYXXRFSSNFSDLA-UHFFFAOYSA-N
XLogP5.76
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-phenyl-6-propyl-2,4-dihydro-1,3-benzoxazine
CID 144612402
2-[4-[6-[[3-[4-(carboxymethyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid
CID 170039394
6-[(3-methylphenyl)methyl]-3-phenyl-2,4-dihydro-1,3-benzoxazine
CID 143809181
6-pentadecyl-3-phenyl-2,4-dihydro-1,3-benzoxazine
CID 167110484
6-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-[3-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)-2,4-dihydro-1,3-benzoxazin-6-yl]-2,4-dihydro-1,3-benzoxazine
CID 132528503
6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-3-[4-[[4-[8-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine
CID 58526204
2-[4-[6-[[3-[4-(2-hydroxyprop-2-enyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid;2-[4-[6-[2-[3-[4-(2-hydroxyprop-2-enyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine
CID 167698766
6-ethenyl-3-phenyl-2,4-dihydro-1,3-benzoxazine
CID 132523463
2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)isoindole-1,3-dione
CID 132556559
aniline;2-[(2-hydroxyphenyl)methyl]phenol;2-[(4-hydroxyphenyl)methyl]phenol;4-[(4-hydroxyphenyl)methyl]phenol;methane;methoxyethane;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-8-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-8-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-8-yl)methyl]-2,4-dihydro-1,3-benzoxazine
CID 162228959
[3-(4-nitrophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]methanol
CID 176902597
(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl) undec-10-enoate
CID 122390286

Frequently Asked Questions

What is the IUPAC name of (3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl 3-phenyl-2,4-dihydro-1,3-benzoxazine-6-carboxylate?
The IUPAC name of (3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl 3-phenyl-2,4-dihydro-1,3-benzoxazine-6-carboxylate (CID 165154148) is (3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl 3-phenyl-2,4-dihydro-1,3-benzoxazine-6-carboxylate.
What is the SMILES notation for (3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl 3-phenyl-2,4-dihydro-1,3-benzoxazine-6-carboxylate?
The canonical SMILES for (3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl 3-phenyl-2,4-dihydro-1,3-benzoxazine-6-carboxylate is O=C(OCc1ccc2c(c1)CN(c1ccccc1)CO2)c1ccc2c(c1)CN(c1ccccc1)CO2.
What is the InChIKey of (3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl 3-phenyl-2,4-dihydro-1,3-benzoxazine-6-carboxylate?
The InChIKey is YYXXRFSSNFSDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O4/c33-30(23-12-14-29-25(16-23)18-32(21-36-29)27-9-5-2-6-10-27)34-19-22-11-13-28-24(15-22)17-31(20-35-28)26-7-3-1-4-8-26/h1-16H,17-21H2.
What are the key properties of (3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl 3-phenyl-2,4-dihydro-1,3-benzoxazine-6-carboxylate?
(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl 3-phenyl-2,4-dihydro-1,3-benzoxazine-6-carboxylate has a molecular weight of 478.55 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl 3-phenyl-2,4-dihydro-1,3-benzoxazine-6-carboxylate is sourced from PubChem (CID 165154148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).