4-(3,5-diaminophenyl)-2-[[4-[4-(4,4,5,5,5-pentafluoropentoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid

C29H27F5N2O5 — CID 173022218

IUPAC4-(3,5-diaminophenyl)-2-[[4-[4-(4,4,5,5,5-pentafluoropentoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid
SMILESNc1cc(N)cc(CCC(=Cc2ccc(C(=O)Oc3ccc(OCCCC(F)(F)C(F)(F)F)cc3)cc2)C(=O)O)c1
InChIInChI=1S/C29H27F5N2O5/c30-28(31,29(32,33)34)12-1-13-40-24-8-10-25(11-9-24)41-27(39)20-5-2-18(3-6-20)14-21(26(37)38)7-4-19-15-22(35)17-23(36)16-19/h2-3,5-6,8-11,14-17H,1,4,7,12-13,35-36H2,(H,37,38)
InChIKeyMQJJCWSVGNBMLR-UHFFFAOYSA-N
MW578.53 g/mol
LogP6.53
Rot. Bonds12

About 4-(3,5-diaminophenyl)-2-[[4-[4-(4,4,5,5,5-pentafluoropentoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid

4-(3,5-diaminophenyl)-2-[[4-[4-(4,4,5,5,5-pentafluoropentoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid (PubChem CID 173022218) has the molecular formula C29H27F5N2O5 and a molecular weight of 578.53 g/mol. Its IUPAC name is 4-(3,5-diaminophenyl)-2-[[4-[4-(4,4,5,5,5-pentafluoropentoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid.

Molecular Properties

Compound Name4-(3,5-diaminophenyl)-2-[[4-[4-(4,4,5,5,5-pentafluoropentoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid
PubChem CID173022218
Molecular FormulaC29H27F5N2O5
Molecular Weight578.53 g/mol
Exact Mass578.18
IUPAC Name4-(3,5-diaminophenyl)-2-[[4-[4-(4,4,5,5,5-pentafluoropentoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid
SMILESNc1cc(N)cc(CCC(=Cc2ccc(C(=O)Oc3ccc(OCCCC(F)(F)C(F)(F)F)cc3)cc2)C(=O)O)c1
InChIInChI=1S/C29H27F5N2O5/c30-28(31,29(32,33)34)12-1-13-40-24-8-10-25(11-9-24)41-27(39)20-5-2-18(3-6-20)14-21(26(37)38)7-4-19-15-22(35)17-23(36)16-19/h2-3,5-6,8-11,14-17H,1,4,7,12-13,35-36H2,(H,37,38)
InChIKeyMQJJCWSVGNBMLR-UHFFFAOYSA-N
XLogP6.53
TPSA124.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.53
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-(3,5-diaminophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid
CID 66822861
(2E)-4-(3,5-diaminophenyl)-2-[[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid
CID 66822956
5-(3,5-diaminophenyl)-2-[[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]methylidene]pentanoic acid
CID 66822885
2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 173022254
2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 66823415
(2E)-4-(2,4-diaminophenyl)-2-[[3-methoxy-4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]methylidene]butanoic acid
CID 87168505
(2E)-5-(2,4-diaminophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]methylidene]pentanoic acid
CID 67078181
4-(3,5-diaminophenyl)-2-[[3-methoxy-4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]methylidene]butanoic acid
CID 66823162
6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate
CID 76720961
(E)-2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(2,2,3,4,4,4-hexafluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 87168851
(E)-2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 87168913
[4-[(1E,8E)-5-(3,5-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]nona-1,8-dienyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 87168900

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-diaminophenyl)-2-[[4-[4-(4,4,5,5,5-pentafluoropentoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid?
The IUPAC name of 4-(3,5-diaminophenyl)-2-[[4-[4-(4,4,5,5,5-pentafluoropentoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid (CID 173022218) is 4-(3,5-diaminophenyl)-2-[[4-[4-(4,4,5,5,5-pentafluoropentoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid.
What is the SMILES notation for 4-(3,5-diaminophenyl)-2-[[4-[4-(4,4,5,5,5-pentafluoropentoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid?
The canonical SMILES for 4-(3,5-diaminophenyl)-2-[[4-[4-(4,4,5,5,5-pentafluoropentoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid is Nc1cc(N)cc(CCC(=Cc2ccc(C(=O)Oc3ccc(OCCCC(F)(F)C(F)(F)F)cc3)cc2)C(=O)O)c1.
What is the InChIKey of 4-(3,5-diaminophenyl)-2-[[4-[4-(4,4,5,5,5-pentafluoropentoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid?
The InChIKey is MQJJCWSVGNBMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F5N2O5/c30-28(31,29(32,33)34)12-1-13-40-24-8-10-25(11-9-24)41-27(39)20-5-2-18(3-6-20)14-21(26(37)38)7-4-19-15-22(35)17-23(36)16-19/h2-3,5-6,8-11,14-17H,1,4,7,12-13,35-36H2,(H,37,38).
What are the key properties of 4-(3,5-diaminophenyl)-2-[[4-[4-(4,4,5,5,5-pentafluoropentoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid?
4-(3,5-diaminophenyl)-2-[[4-[4-(4,4,5,5,5-pentafluoropentoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid has a molecular weight of 578.53 g/mol, XLogP of 6.53, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-diaminophenyl)-2-[[4-[4-(4,4,5,5,5-pentafluoropentoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid is sourced from PubChem (CID 173022218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).