4-[[2-[2-(3,4-dichlorophenyl)ethyl-[2-[2-(2-phenylethyl)-1,3-benzoxazol-6-yl]acetyl]amino]acetyl]amino]benzoic acid

C34H29Cl2N3O5 — CID 142232872

IUPAC4-[[2-[2-(3,4-dichlorophenyl)ethyl-[2-[2-(2-phenylethyl)-1,3-benzoxazol-6-yl]acetyl]amino]acetyl]amino]benzoic acid
SMILESO=C(CN(CCc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc2nc(CCc3ccccc3)oc2c1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C34H29Cl2N3O5/c35-27-13-6-23(18-28(27)36)16-17-39(21-31(40)37-26-11-9-25(10-12-26)34(42)43)33(41)20-24-7-14-29-30(19-24)44-32(38-29)15-8-22-4-2-1-3-5-22/h1-7,9-14,18-19H,8,15-17,20-21H2,(H,37,40)(H,42,43)
InChIKeyNEABAGWHZBEWNO-UHFFFAOYSA-N
MW630.53 g/mol
LogP6.87
Rot. Bonds12

About 4-[[2-[2-(3,4-dichlorophenyl)ethyl-[2-[2-(2-phenylethyl)-1,3-benzoxazol-6-yl]acetyl]amino]acetyl]amino]benzoic acid

4-[[2-[2-(3,4-dichlorophenyl)ethyl-[2-[2-(2-phenylethyl)-1,3-benzoxazol-6-yl]acetyl]amino]acetyl]amino]benzoic acid (PubChem CID 142232872) has the molecular formula C34H29Cl2N3O5 and a molecular weight of 630.53 g/mol. Its IUPAC name is 4-[[2-[2-(3,4-dichlorophenyl)ethyl-[2-[2-(2-phenylethyl)-1,3-benzoxazol-6-yl]acetyl]amino]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[2-(3,4-dichlorophenyl)ethyl-[2-[2-(2-phenylethyl)-1,3-benzoxazol-6-yl]acetyl]amino]acetyl]amino]benzoic acid
PubChem CID142232872
Molecular FormulaC34H29Cl2N3O5
Molecular Weight630.53 g/mol
Exact Mass629.15
IUPAC Name4-[[2-[2-(3,4-dichlorophenyl)ethyl-[2-[2-(2-phenylethyl)-1,3-benzoxazol-6-yl]acetyl]amino]acetyl]amino]benzoic acid
SMILESO=C(CN(CCc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc2nc(CCc3ccccc3)oc2c1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C34H29Cl2N3O5/c35-27-13-6-23(18-28(27)36)16-17-39(21-31(40)37-26-11-9-25(10-12-26)34(42)43)33(41)20-24-7-14-29-30(19-24)44-32(38-29)15-8-22-4-2-1-3-5-22/h1-7,9-14,18-19H,8,15-17,20-21H2,(H,37,40)(H,42,43)
InChIKeyNEABAGWHZBEWNO-UHFFFAOYSA-N
XLogP6.87
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.53
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2-{4-[2-(3,4-Dichloro-phenylcarbamoyl)-vinyl]-2-fluoro-phenyl}-benzooxazol-5-yl)-acetic acid
CID 9913234
(2-{4-[3-((E)-2,4-Dichloro-phenyl)-acryloylamino]-3-fluoro-phenyl}-benzooxazol-5-yl)-acetic acid
CID 44402024
(2-{4-[3-((E)-3,4-Dichloro-phenyl)-acryloylamino]-3-fluoro-phenyl}-benzooxazol-5-yl)-acetic acid
CID 44402210
(2-{2-Chloro-4-[3-((E)-2,4-dichloro-phenyl)-acryloylamino]-phenyl}-benzooxazol-5-yl)-acetic acid
CID 44402473
2-(2-(4-(3-(3-Chloro-4-fluorophenyl)acrylamido)-3-fluorophenyl)benzo[d]oxazol-5-yl)acetic acid
CID 44402474
2-(2-(4-(3-(3-Chloro-2-fluorophenyl)acrylamido)-3-fluorophenyl)benzo[d]oxazol-5-yl)acetic acid
CID 44402576
[2-(3,5-Dichlorophenyl)-1,3-benzoxazol-6-yl]-piperazin-1-ylmethanone
CID 156813986
2,3-dichloro-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 1726423
2-(2-(4-(3-(3-Chlorophenyl)acrylamido)-3-fluorophenyl)benzo[d]oxazol-5-yl)acetic acid
CID 44402408
N-(4-(5-chlorobenzo[d]oxazol-2-yl)phenyl)-2-(phenylamino)acetamide
CID 24738039
5-Benzoxazoleacetic acid, 2-(3,4-dichlorophenyl)-alpha-methyl-
CID 39953
4-{[2-(3-Chlorobenzyl)-1,3-benzoxazol-6-yl]carbonyl}-3-ethyl-2-piperazinone
CID 24819600

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(3,4-dichlorophenyl)ethyl-[2-[2-(2-phenylethyl)-1,3-benzoxazol-6-yl]acetyl]amino]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[2-(3,4-dichlorophenyl)ethyl-[2-[2-(2-phenylethyl)-1,3-benzoxazol-6-yl]acetyl]amino]acetyl]amino]benzoic acid (CID 142232872) is 4-[[2-[2-(3,4-dichlorophenyl)ethyl-[2-[2-(2-phenylethyl)-1,3-benzoxazol-6-yl]acetyl]amino]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[2-(3,4-dichlorophenyl)ethyl-[2-[2-(2-phenylethyl)-1,3-benzoxazol-6-yl]acetyl]amino]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[2-(3,4-dichlorophenyl)ethyl-[2-[2-(2-phenylethyl)-1,3-benzoxazol-6-yl]acetyl]amino]acetyl]amino]benzoic acid is O=C(CN(CCc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc2nc(CCc3ccccc3)oc2c1)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[2-(3,4-dichlorophenyl)ethyl-[2-[2-(2-phenylethyl)-1,3-benzoxazol-6-yl]acetyl]amino]acetyl]amino]benzoic acid?
The InChIKey is NEABAGWHZBEWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29Cl2N3O5/c35-27-13-6-23(18-28(27)36)16-17-39(21-31(40)37-26-11-9-25(10-12-26)34(42)43)33(41)20-24-7-14-29-30(19-24)44-32(38-29)15-8-22-4-2-1-3-5-22/h1-7,9-14,18-19H,8,15-17,20-21H2,(H,37,40)(H,42,43).
What are the key properties of 4-[[2-[2-(3,4-dichlorophenyl)ethyl-[2-[2-(2-phenylethyl)-1,3-benzoxazol-6-yl]acetyl]amino]acetyl]amino]benzoic acid?
4-[[2-[2-(3,4-dichlorophenyl)ethyl-[2-[2-(2-phenylethyl)-1,3-benzoxazol-6-yl]acetyl]amino]acetyl]amino]benzoic acid has a molecular weight of 630.53 g/mol, XLogP of 6.87, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(3,4-dichlorophenyl)ethyl-[2-[2-(2-phenylethyl)-1,3-benzoxazol-6-yl]acetyl]amino]acetyl]amino]benzoic acid is sourced from PubChem (CID 142232872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).