2-[3-chloro-5-[[2,5-dimethyl-4-[[(3R)-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]benzoyl]amino]phenyl]acetic acid

C27H26ClNO6 — CID 66781634

IUPAC2-[3-chloro-5-[[2,5-dimethyl-4-[[(3R)-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]benzoyl]amino]phenyl]acetic acid
SMILESCc1ccc2c(c1)O[C@H](COc1cc(C)c(C(=O)Nc3cc(Cl)cc(CC(=O)O)c3)cc1C)CO2
InChIInChI=1S/C27H26ClNO6/c1-15-4-5-23-25(6-15)35-21(13-33-23)14-34-24-8-16(2)22(7-17(24)3)27(32)29-20-10-18(11-26(30)31)9-19(28)12-20/h4-10,12,21H,11,13-14H2,1-3H3,(H,29,32)(H,30,31)/t21-/m0/s1
InChIKeySROSGTHAOGCFHA-NRFANRHFSA-N
MW495.96 g/mol
LogP5.36
Rot. Bonds7

About 2-[3-chloro-5-[[2,5-dimethyl-4-[[(3R)-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]benzoyl]amino]phenyl]acetic acid

2-[3-chloro-5-[[2,5-dimethyl-4-[[(3R)-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]benzoyl]amino]phenyl]acetic acid (PubChem CID 66781634) has the molecular formula C27H26ClNO6 and a molecular weight of 495.96 g/mol. Its IUPAC name is 2-[3-chloro-5-[[2,5-dimethyl-4-[[(3R)-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]benzoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-5-[[2,5-dimethyl-4-[[(3R)-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]benzoyl]amino]phenyl]acetic acid
PubChem CID66781634
Molecular FormulaC27H26ClNO6
Molecular Weight495.96 g/mol
Exact Mass495.14
IUPAC Name2-[3-chloro-5-[[2,5-dimethyl-4-[[(3R)-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]benzoyl]amino]phenyl]acetic acid
SMILESCc1ccc2c(c1)O[C@H](COc1cc(C)c(C(=O)Nc3cc(Cl)cc(CC(=O)O)c3)cc1C)CO2
InChIInChI=1S/C27H26ClNO6/c1-15-4-5-23-25(6-15)35-21(13-33-23)14-34-24-8-16(2)22(7-17(24)3)27(32)29-20-10-18(11-26(30)31)9-19(28)12-20/h4-10,12,21H,11,13-14H2,1-3H3,(H,29,32)(H,30,31)/t21-/m0/s1
InChIKeySROSGTHAOGCFHA-NRFANRHFSA-N
XLogP5.36
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.96
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-chloro-5-[[2,5-dimethyl-4-[[(3R)-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]benzoyl]amino]phenyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[3-[[2-chloro-3-fluoro-4-[[(2S)-6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]benzoyl]amino]-4-fluorophenyl]acetic acid
CID 66782565
2-[2-chloro-5-[[2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 11488801
2-[3-methyl-5-[[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 56672019
(6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl acetate
CID 134174574
2-[5-[[5-ethyl-2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methoxyphenyl]acetic acid
CID 68899825
2-[3-[(2,4-dimethylbenzoyl)amino]phenyl]acetic acid
CID 65346128
2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl chloride
CID 86609831
2-[5-chloro-1-[4-[[(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2,5-dimethylbenzoyl]-2-methylindol-3-yl]acetic acid
CID 10347542
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)benzoic acid
CID 43214838
ethyl 3-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy]phenyl]-3-(4-fluorophenyl)propanoate
CID 175220190
2-[5-[[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-fluorophenyl]acetic acid
CID 56668529
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870838

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-[[2,5-dimethyl-4-[[(3R)-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]benzoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[3-chloro-5-[[2,5-dimethyl-4-[[(3R)-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]benzoyl]amino]phenyl]acetic acid (CID 66781634) is 2-[3-chloro-5-[[2,5-dimethyl-4-[[(3R)-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]benzoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-5-[[2,5-dimethyl-4-[[(3R)-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]benzoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-5-[[2,5-dimethyl-4-[[(3R)-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]benzoyl]amino]phenyl]acetic acid is Cc1ccc2c(c1)O[C@H](COc1cc(C)c(C(=O)Nc3cc(Cl)cc(CC(=O)O)c3)cc1C)CO2.
What is the InChIKey of 2-[3-chloro-5-[[2,5-dimethyl-4-[[(3R)-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]benzoyl]amino]phenyl]acetic acid?
The InChIKey is SROSGTHAOGCFHA-NRFANRHFSA-N. The full InChI is InChI=1S/C27H26ClNO6/c1-15-4-5-23-25(6-15)35-21(13-33-23)14-34-24-8-16(2)22(7-17(24)3)27(32)29-20-10-18(11-26(30)31)9-19(28)12-20/h4-10,12,21H,11,13-14H2,1-3H3,(H,29,32)(H,30,31)/t21-/m0/s1.
What are the key properties of 2-[3-chloro-5-[[2,5-dimethyl-4-[[(3R)-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]benzoyl]amino]phenyl]acetic acid?
2-[3-chloro-5-[[2,5-dimethyl-4-[[(3R)-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]benzoyl]amino]phenyl]acetic acid has a molecular weight of 495.96 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-[[2,5-dimethyl-4-[[(3R)-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]benzoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 66781634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).