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

C26H25ClN2O5 — CID 56658148

IUPAC2-[3-[[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-5-methylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)cc(NC(=O)c2ccc(OC[C@@H]3CN(C)c4ccccc4O3)cc2Cl)c1
InChIInChI=1S/C26H25ClN2O5/c1-16-9-17(12-25(30)31)11-18(10-16)28-26(32)21-8-7-19(13-22(21)27)33-15-20-14-29(2)23-5-3-4-6-24(23)34-20/h3-11,13,20H,12,14-15H2,1-2H3,(H,28,32)(H,30,31)/t20-/m0/s1
InChIKeyDJKMTKPWOQBKSW-FQEVSTJZSA-N
MW480.95 g/mol
LogP4.80
Rot. Bonds7

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

2-[3-[[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-5-methylphenyl]acetic acid (PubChem CID 56658148) has the molecular formula C26H25ClN2O5 and a molecular weight of 480.95 g/mol. Its IUPAC name is 2-[3-[[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-5-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-5-methylphenyl]acetic acid
PubChem CID56658148
Molecular FormulaC26H25ClN2O5
Molecular Weight480.95 g/mol
Exact Mass480.15
IUPAC Name2-[3-[[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-5-methylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)cc(NC(=O)c2ccc(OC[C@@H]3CN(C)c4ccccc4O3)cc2Cl)c1
InChIInChI=1S/C26H25ClN2O5/c1-16-9-17(12-25(30)31)11-18(10-16)28-26(32)21-8-7-19(13-22(21)27)33-15-20-14-29(2)23-5-3-4-6-24(23)34-20/h3-11,13,20H,12,14-15H2,1-2H3,(H,28,32)(H,30,31)/t20-/m0/s1
InChIKeyDJKMTKPWOQBKSW-FQEVSTJZSA-N
XLogP4.80
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chloro-3-((2,6-dimethyl-4-(((2S)-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methoxy)benzoyl)amino)phenyl)-2-methylpropanoic acid
CID 54764763
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
3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{3-[(2,2-dimethyl-propionyl)-isobutyl-amino]-4-propoxy-phenyl}-propionic acid
CID 10394204
2-[3-[[2,3-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 11178659
2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-methylphenyl]acetic acid
CID 11202310
2-[3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 11224239
2-[3-[[2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-methylphenyl]acetic acid
CID 11236846
2-[3-[[2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 11259714
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
2-[3-[[2,3-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-methylphenyl]acetic acid
CID 11294449
2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 11328662
2-[4-chloro-3-[[2,3-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 11352417

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-5-methylphenyl]acetic acid?
The IUPAC name of 2-[3-[[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-5-methylphenyl]acetic acid (CID 56658148) is 2-[3-[[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-5-methylphenyl]acetic acid.
What is the SMILES notation for 2-[3-[[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-5-methylphenyl]acetic acid?
The canonical SMILES for 2-[3-[[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-5-methylphenyl]acetic acid is Cc1cc(CC(=O)O)cc(NC(=O)c2ccc(OC[C@@H]3CN(C)c4ccccc4O3)cc2Cl)c1.
What is the InChIKey of 2-[3-[[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-5-methylphenyl]acetic acid?
The InChIKey is DJKMTKPWOQBKSW-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H25ClN2O5/c1-16-9-17(12-25(30)31)11-18(10-16)28-26(32)21-8-7-19(13-22(21)27)33-15-20-14-29(2)23-5-3-4-6-24(23)34-20/h3-11,13,20H,12,14-15H2,1-2H3,(H,28,32)(H,30,31)/t20-/m0/s1.
What are the key properties of 2-[3-[[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-5-methylphenyl]acetic acid?
2-[3-[[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-5-methylphenyl]acetic acid has a molecular weight of 480.95 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-5-methylphenyl]acetic acid is sourced from PubChem (CID 56658148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).