(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl) undec-10-enoate

C25H31NO3 — CID 122390286

IUPAC(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl) undec-10-enoate
SMILESC=CCCCCCCCCC(=O)Oc1ccc2c(c1)CN(c1ccccc1)CO2
InChIInChI=1S/C25H31NO3/c1-2-3-4-5-6-7-8-12-15-25(27)29-23-16-17-24-21(18-23)19-26(20-28-24)22-13-10-9-11-14-22/h2,9-11,13-14,16-18H,1,3-8,12,15,19-20H2
InChIKeySABWFKJXHISHFP-UHFFFAOYSA-N
MW393.53 g/mol
LogP6.26
Rot. Bonds11

About (3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl) undec-10-enoate

(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl) undec-10-enoate (PubChem CID 122390286) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is (3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl) undec-10-enoate.

Molecular Properties

Compound Name(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl) undec-10-enoate
PubChem CID122390286
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Name(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl) undec-10-enoate
SMILESC=CCCCCCCCCC(=O)Oc1ccc2c(c1)CN(c1ccccc1)CO2
InChIInChI=1S/C25H31NO3/c1-2-3-4-5-6-7-8-12-15-25(27)29-23-16-17-24-21(18-23)19-26(20-28-24)22-13-10-9-11-14-22/h2,9-11,13-14,16-18H,1,3-8,12,15,19-20H2
InChIKeySABWFKJXHISHFP-UHFFFAOYSA-N
XLogP6.26
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl) undec-10-enoate?
The IUPAC name of (3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl) undec-10-enoate (CID 122390286) is (3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl) undec-10-enoate.
What is the SMILES notation for (3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl) undec-10-enoate?
The canonical SMILES for (3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl) undec-10-enoate is C=CCCCCCCCCC(=O)Oc1ccc2c(c1)CN(c1ccccc1)CO2.
What is the InChIKey of (3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl) undec-10-enoate?
The InChIKey is SABWFKJXHISHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3/c1-2-3-4-5-6-7-8-12-15-25(27)29-23-16-17-24-21(18-23)19-26(20-28-24)22-13-10-9-11-14-22/h2,9-11,13-14,16-18H,1,3-8,12,15,19-20H2.
What are the key properties of (3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl) undec-10-enoate?
(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl) undec-10-enoate has a molecular weight of 393.53 g/mol, XLogP of 6.26, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl) undec-10-enoate is sourced from PubChem (CID 122390286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).