1-[4-chloro-3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid

C29H29ClN2O5 — CID 57394587

About 1-[4-chloro-3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid

1-[4-chloro-3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 57394587) has the molecular formula C29H29ClN2O5 and a molecular weight of 521.01 g/mol. Its IUPAC name is 1-[4-chloro-3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-chloro-3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 57394587
• Molecular Formula: C29H29ClN2O5
• Molecular Weight: 521.01 g/mol
• Exact Mass: 520.18
• IUPAC Name: 1-[4-chloro-3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)cc(C)c1C(=O)Nc1cc(C2(C(=O)O)CC2)ccc1Cl
• InChI: InChI=1S/C29H29ClN2O5/c1-17-12-20(36-16-21-15-32(3)24-6-4-5-7-25(24)37-21)13-18(2)26(17)27(33)31-23-14-19(8-9-22(23)30)29(10-11-29)28(34)35/h4-9,12-14,21H,10-11,15-16H2,1-3H3,(H,31,33)(H,34,35)/t21-/m0/s1
• InChIKey: GUWAOSSGBYSTNR-NRFANRHFSA-N
• XLogP: 5.60
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.01
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-chloro-3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid (CID 57394587) is 1-[4-chloro-3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-chloro-3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-chloro-3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid is Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)cc(C)c1C(=O)Nc1cc(C2(C(=O)O)CC2)ccc1Cl.

What is the InChIKey of 1-[4-chloro-3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is GUWAOSSGBYSTNR-NRFANRHFSA-N. The full InChI is InChI=1S/C29H29ClN2O5/c1-17-12-20(36-16-21-15-32(3)24-6-4-5-7-25(24)37-21)13-18(2)26(17)27(33)31-23-14-19(8-9-22(23)30)29(10-11-29)28(34)35/h4-9,12-14,21H,10-11,15-16H2,1-3H3,(H,31,33)(H,34,35)/t21-/m0/s1.

What are the key properties of 1-[4-chloro-3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid?

1-[4-chloro-3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 521.01 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 57394587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).