3-[4-(2,4-dichlorophenyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzoic acid;fluoroform

C22H16Cl2F3NO3 — CID 158813944

IUPAC3-[4-(2,4-dichlorophenyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzoic acid;fluoroform
SMILESFC(F)F.O=C(O)c1cccc(-c2ccc3c(c2)N(c2ccc(Cl)cc2Cl)CCO3)c1
InChIInChI=1S/C21H15Cl2NO3.CHF3/c22-16-5-6-18(17(23)12-16)24-8-9-27-20-7-4-14(11-19(20)24)13-2-1-3-15(10-13)21(25)26;2-1(3)4/h1-7,10-12H,8-9H2,(H,25,26);1H
InChIKeyIVAMNPRZKAOIIO-UHFFFAOYSA-N
MW470.27 g/mol
LogP7.07
Rot. Bonds3

About 3-[4-(2,4-dichlorophenyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzoic acid;fluoroform

3-[4-(2,4-dichlorophenyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzoic acid;fluoroform (PubChem CID 158813944) has the molecular formula C22H16Cl2F3NO3 and a molecular weight of 470.27 g/mol. Its IUPAC name is 3-[4-(2,4-dichlorophenyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzoic acid;fluoroform.

Molecular Properties

Compound Name3-[4-(2,4-dichlorophenyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzoic acid;fluoroform
PubChem CID158813944
Molecular FormulaC22H16Cl2F3NO3
Molecular Weight470.27 g/mol
Exact Mass469.05
IUPAC Name3-[4-(2,4-dichlorophenyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzoic acid;fluoroform
SMILESFC(F)F.O=C(O)c1cccc(-c2ccc3c(c2)N(c2ccc(Cl)cc2Cl)CCO3)c1
InChIInChI=1S/C21H15Cl2NO3.CHF3/c22-16-5-6-18(17(23)12-16)24-8-9-27-20-7-4-14(11-19(20)24)13-2-1-3-15(10-13)21(25)26;2-1(3)4/h1-7,10-12H,8-9H2,(H,25,26);1H
InChIKeyIVAMNPRZKAOIIO-UHFFFAOYSA-N
XLogP7.07
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.27
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-dichlorophenyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzoic acid;fluoroform?
The IUPAC name of 3-[4-(2,4-dichlorophenyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzoic acid;fluoroform (CID 158813944) is 3-[4-(2,4-dichlorophenyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzoic acid;fluoroform.
What is the SMILES notation for 3-[4-(2,4-dichlorophenyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzoic acid;fluoroform?
The canonical SMILES for 3-[4-(2,4-dichlorophenyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzoic acid;fluoroform is FC(F)F.O=C(O)c1cccc(-c2ccc3c(c2)N(c2ccc(Cl)cc2Cl)CCO3)c1.
What is the InChIKey of 3-[4-(2,4-dichlorophenyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzoic acid;fluoroform?
The InChIKey is IVAMNPRZKAOIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2NO3.CHF3/c22-16-5-6-18(17(23)12-16)24-8-9-27-20-7-4-14(11-19(20)24)13-2-1-3-15(10-13)21(25)26;2-1(3)4/h1-7,10-12H,8-9H2,(H,25,26);1H.
What are the key properties of 3-[4-(2,4-dichlorophenyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzoic acid;fluoroform?
3-[4-(2,4-dichlorophenyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzoic acid;fluoroform has a molecular weight of 470.27 g/mol, XLogP of 7.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4-dichlorophenyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzoic acid;fluoroform is sourced from PubChem (CID 158813944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).