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

C27H27ClN2O5 — CID 11260449

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

2-[4-chloro-3-[[2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid (PubChem CID 11260449) has the molecular formula C27H27ClN2O5 and a molecular weight of 494.98 g/mol. Its IUPAC name is 2-[4-chloro-3-[[2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-chloro-3-[[2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
• PubChem CID: 11260449
• Molecular Formula: C27H27ClN2O5
• Molecular Weight: 494.98 g/mol
• Exact Mass: 494.16
• IUPAC Name: 2-[4-chloro-3-[[2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
• SMILES: Cc1cc(C(=O)Nc2cc(CC(=O)O)ccc2Cl)c(C)cc1OC[C@@H]1CN(C)c2ccccc2O1
• InChI: InChI=1S/C27H27ClN2O5/c1-16-11-25(34-15-19-14-30(3)23-6-4-5-7-24(23)35-19)17(2)10-20(16)27(33)29-22-12-18(13-26(31)32)8-9-21(22)28/h4-12,19H,13-15H2,1-3H3,(H,29,33)(H,31,32)/t19-/m0/s1
• InChIKey: SNYPIGRUBSRSAK-IBGZPJMESA-N
• XLogP: 5.11
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.98
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[[2,5-dimethyl-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-[[2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid (CID 11260449) is 2-[4-chloro-3-[[2,5-dimethyl-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-[[2,5-dimethyl-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-[[2,5-dimethyl-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(C)cc1OC[C@@H]1CN(C)c2ccccc2O1.

What is the InChIKey of 2-[4-chloro-3-[[2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid?

The InChIKey is SNYPIGRUBSRSAK-IBGZPJMESA-N. The full InChI is InChI=1S/C27H27ClN2O5/c1-16-11-25(34-15-19-14-30(3)23-6-4-5-7-24(23)35-19)17(2)10-20(16)27(33)29-22-12-18(13-26(31)32)8-9-21(22)28/h4-12,19H,13-15H2,1-3H3,(H,29,33)(H,31,32)/t19-/m0/s1.

What are the key properties of 2-[4-chloro-3-[[2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid?

2-[4-chloro-3-[[2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid has a molecular weight of 494.98 g/mol, XLogP of 5.11, 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-[[2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 11260449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).