3-[3,5-dichloro-4-[7-[2,6-dichloro-4-[2-(2H-tetrazol-5-yl)anilino]phenoxy]heptoxy]phenyl]propanoic acid

C29H29Cl4N5O4 — CID 170371226

IUPAC3-[3,5-dichloro-4-[7-[2,6-dichloro-4-[2-(2H-tetrazol-5-yl)anilino]phenoxy]heptoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cc(Cl)c(OCCCCCCCOc2c(Cl)cc(Nc3ccccc3-c3nn[nH]n3)cc2Cl)c(Cl)c1
InChIInChI=1S/C29H29Cl4N5O4/c30-21-14-18(10-11-26(39)40)15-22(31)27(21)41-12-6-2-1-3-7-13-42-28-23(32)16-19(17-24(28)33)34-25-9-5-4-8-20(25)29-35-37-38-36-29/h4-5,8-9,14-17,34H,1-3,6-7,10-13H2,(H,39,40)(H,35,36,37,38)
InChIKeyXDQOFKWRBRRNCF-UHFFFAOYSA-N
MW653.39 g/mol
LogP8.65
Rot. Bonds16

About 3-[3,5-dichloro-4-[7-[2,6-dichloro-4-[2-(2H-tetrazol-5-yl)anilino]phenoxy]heptoxy]phenyl]propanoic acid

3-[3,5-dichloro-4-[7-[2,6-dichloro-4-[2-(2H-tetrazol-5-yl)anilino]phenoxy]heptoxy]phenyl]propanoic acid (PubChem CID 170371226) has the molecular formula C29H29Cl4N5O4 and a molecular weight of 653.39 g/mol. Its IUPAC name is 3-[3,5-dichloro-4-[7-[2,6-dichloro-4-[2-(2H-tetrazol-5-yl)anilino]phenoxy]heptoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dichloro-4-[7-[2,6-dichloro-4-[2-(2H-tetrazol-5-yl)anilino]phenoxy]heptoxy]phenyl]propanoic acid
PubChem CID170371226
Molecular FormulaC29H29Cl4N5O4
Molecular Weight653.39 g/mol
Exact Mass651.10
IUPAC Name3-[3,5-dichloro-4-[7-[2,6-dichloro-4-[2-(2H-tetrazol-5-yl)anilino]phenoxy]heptoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cc(Cl)c(OCCCCCCCOc2c(Cl)cc(Nc3ccccc3-c3nn[nH]n3)cc2Cl)c(Cl)c1
InChIInChI=1S/C29H29Cl4N5O4/c30-21-14-18(10-11-26(39)40)15-22(31)27(21)41-12-6-2-1-3-7-13-42-28-23(32)16-19(17-24(28)33)34-25-9-5-4-8-20(25)29-35-37-38-36-29/h4-5,8-9,14-17,34H,1-3,6-7,10-13H2,(H,39,40)(H,35,36,37,38)
InChIKeyXDQOFKWRBRRNCF-UHFFFAOYSA-N
XLogP8.65
TPSA122.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.39
LogP ≤ 58.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2-[3-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]propoxy]ethoxy]-3,5-dichloroanilino]pyridazine-3-carboxylic acid
CID 169323880
2-[4-[3-[3-[4-(2-carboxyethyl)-2,6-dichlorophenoxy]propylsulfonyl]propoxy]-3-(trifluoromethyl)anilino]benzoic acid
CID 170371282
N-(4-methoxyphenyl)-2-(2H-tetrazol-5-yl)aniline
CID 135372809
2-[3,5-dichloro-4-(2-methoxyethoxy)anilino]benzoic acid
CID 11602849
3-[3,5-dichloro-4-[[2-chloro-3-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid
CID 69244023
3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]propanoic acid
CID 20990343
ethane;2-(2H-tetrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]aniline
CID 142468341
methyl 2-(3,5-dichloro-4-phenylmethoxyanilino)benzoate
CID 59509768
2-(2H-tetrazol-5-yl)benzoic acid
CID 555192
3-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propanoic acid
CID 10477858
4-[4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-2-yl]butanoic acid
CID 11676932
2-(4-methylphenyl)-N-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-(4,4,4-trifluorobutyl)phenyl]acetamide
CID 152828008

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dichloro-4-[7-[2,6-dichloro-4-[2-(2H-tetrazol-5-yl)anilino]phenoxy]heptoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-dichloro-4-[7-[2,6-dichloro-4-[2-(2H-tetrazol-5-yl)anilino]phenoxy]heptoxy]phenyl]propanoic acid (CID 170371226) is 3-[3,5-dichloro-4-[7-[2,6-dichloro-4-[2-(2H-tetrazol-5-yl)anilino]phenoxy]heptoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-dichloro-4-[7-[2,6-dichloro-4-[2-(2H-tetrazol-5-yl)anilino]phenoxy]heptoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-dichloro-4-[7-[2,6-dichloro-4-[2-(2H-tetrazol-5-yl)anilino]phenoxy]heptoxy]phenyl]propanoic acid is O=C(O)CCc1cc(Cl)c(OCCCCCCCOc2c(Cl)cc(Nc3ccccc3-c3nn[nH]n3)cc2Cl)c(Cl)c1.
What is the InChIKey of 3-[3,5-dichloro-4-[7-[2,6-dichloro-4-[2-(2H-tetrazol-5-yl)anilino]phenoxy]heptoxy]phenyl]propanoic acid?
The InChIKey is XDQOFKWRBRRNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl4N5O4/c30-21-14-18(10-11-26(39)40)15-22(31)27(21)41-12-6-2-1-3-7-13-42-28-23(32)16-19(17-24(28)33)34-25-9-5-4-8-20(25)29-35-37-38-36-29/h4-5,8-9,14-17,34H,1-3,6-7,10-13H2,(H,39,40)(H,35,36,37,38).
What are the key properties of 3-[3,5-dichloro-4-[7-[2,6-dichloro-4-[2-(2H-tetrazol-5-yl)anilino]phenoxy]heptoxy]phenyl]propanoic acid?
3-[3,5-dichloro-4-[7-[2,6-dichloro-4-[2-(2H-tetrazol-5-yl)anilino]phenoxy]heptoxy]phenyl]propanoic acid has a molecular weight of 653.39 g/mol, XLogP of 8.65, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dichloro-4-[7-[2,6-dichloro-4-[2-(2H-tetrazol-5-yl)anilino]phenoxy]heptoxy]phenyl]propanoic acid is sourced from PubChem (CID 170371226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).