2-[4-chloro-3-[[2-fluoro-5-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid

C26H24ClFN2O5 — CID 11191224

IUPAC2-[4-chloro-3-[[2-fluoro-5-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
SMILESCc1cc(C(=O)Nc2cc(CC(=O)O)ccc2Cl)c(F)cc1OC[C@@H]1CN(C)c2ccccc2O1
InChIInChI=1S/C26H24ClFN2O5/c1-15-9-18(26(33)29-21-10-16(11-25(31)32)7-8-19(21)27)20(28)12-24(15)34-14-17-13-30(2)22-5-3-4-6-23(22)35-17/h3-10,12,17H,11,13-14H2,1-2H3,(H,29,33)(H,31,32)/t17-/m0/s1
InChIKeyDEQNIFPXKGVXRP-KRWDZBQOSA-N
MW498.94 g/mol
LogP4.94
Rot. Bonds7

About 2-[4-chloro-3-[[2-fluoro-5-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid

2-[4-chloro-3-[[2-fluoro-5-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid (PubChem CID 11191224) has the molecular formula C26H24ClFN2O5 and a molecular weight of 498.94 g/mol. Its IUPAC name is 2-[4-chloro-3-[[2-fluoro-5-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-3-[[2-fluoro-5-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
PubChem CID11191224
Molecular FormulaC26H24ClFN2O5
Molecular Weight498.94 g/mol
Exact Mass498.14
IUPAC Name2-[4-chloro-3-[[2-fluoro-5-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
SMILESCc1cc(C(=O)Nc2cc(CC(=O)O)ccc2Cl)c(F)cc1OC[C@@H]1CN(C)c2ccccc2O1
InChIInChI=1S/C26H24ClFN2O5/c1-15-9-18(26(33)29-21-10-16(11-25(31)32)7-8-19(21)27)20(28)12-24(15)34-14-17-13-30(2)22-5-3-4-6-23(22)35-17/h3-10,12,17H,11,13-14H2,1-2H3,(H,29,33)(H,31,32)/t17-/m0/s1
InChIKeyDEQNIFPXKGVXRP-KRWDZBQOSA-N
XLogP4.94
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.94
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[[2-fluoro-5-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-chloro-3-[[2-fluoro-5-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid (CID 11191224) is 2-[4-chloro-3-[[2-fluoro-5-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-chloro-3-[[2-fluoro-5-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-chloro-3-[[2-fluoro-5-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid is Cc1cc(C(=O)Nc2cc(CC(=O)O)ccc2Cl)c(F)cc1OC[C@@H]1CN(C)c2ccccc2O1.
What is the InChIKey of 2-[4-chloro-3-[[2-fluoro-5-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid?
The InChIKey is DEQNIFPXKGVXRP-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H24ClFN2O5/c1-15-9-18(26(33)29-21-10-16(11-25(31)32)7-8-19(21)27)20(28)12-24(15)34-14-17-13-30(2)22-5-3-4-6-23(22)35-17/h3-10,12,17H,11,13-14H2,1-2H3,(H,29,33)(H,31,32)/t17-/m0/s1.
What are the key properties of 2-[4-chloro-3-[[2-fluoro-5-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid?
2-[4-chloro-3-[[2-fluoro-5-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid has a molecular weight of 498.94 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[[2-fluoro-5-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 11191224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).