(E)-2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(2,2,3,4,4,4-hexafluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid

C27H22F6N2O5 — CID 87168851

IUPAC(E)-2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(2,2,3,4,4,4-hexafluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
SMILESNc1cc(N)cc(C/C(=C\c2ccc(OC(=O)c3ccc(OCC(F)(F)C(F)C(F)(F)F)cc3)cc2)C(=O)O)c1
InChIInChI=1S/C27H22F6N2O5/c28-25(27(31,32)33)26(29,30)14-39-21-7-3-17(4-8-21)24(38)40-22-5-1-15(2-6-22)9-18(23(36)37)10-16-11-19(34)13-20(35)12-16/h1-9,11-13,25H,10,14,34-35H2,(H,36,37)/b18-9+
InChIKeyQHXRGUNMVRNSLM-GIJQJNRQSA-N
MW568.47 g/mol
LogP5.70
Rot. Bonds10

About (E)-2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(2,2,3,4,4,4-hexafluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid

(E)-2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(2,2,3,4,4,4-hexafluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid (PubChem CID 87168851) has the molecular formula C27H22F6N2O5 and a molecular weight of 568.47 g/mol. Its IUPAC name is (E)-2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(2,2,3,4,4,4-hexafluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(2,2,3,4,4,4-hexafluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
PubChem CID87168851
Molecular FormulaC27H22F6N2O5
Molecular Weight568.47 g/mol
Exact Mass568.14
IUPAC Name(E)-2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(2,2,3,4,4,4-hexafluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
SMILESNc1cc(N)cc(C/C(=C\c2ccc(OC(=O)c3ccc(OCC(F)(F)C(F)C(F)(F)F)cc3)cc2)C(=O)O)c1
InChIInChI=1S/C27H22F6N2O5/c28-25(27(31,32)33)26(29,30)14-39-21-7-3-17(4-8-21)24(38)40-22-5-1-15(2-6-22)9-18(23(36)37)10-16-11-19(34)13-20(35)12-16/h1-9,11-13,25H,10,14,34-35H2,(H,36,37)/b18-9+
InChIKeyQHXRGUNMVRNSLM-GIJQJNRQSA-N
XLogP5.70
TPSA124.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.47
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 87168913
2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 66823415
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
5-(3,5-diaminophenyl)-2-[[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]methylidene]pentanoic acid
CID 66822885
4-(3,5-diaminophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid
CID 66822861
(E)-3-[4-[4-(2,2,3,4,4,4-hexafluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 87420853
(2E)-4-(3,5-diaminophenyl)-2-[[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid
CID 66822956
4-(3,5-diaminophenyl)-2-[[4-[4-(4,4,5,5,5-pentafluoropentoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid
CID 173022218
[4-(2,2,2-trifluoroethoxy)phenyl] 4-[2-(3,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]benzoate
CID 175184030
6-[3-[4-[4-(2,2,3,3-tetrafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate
CID 76720965
[4-[3-[3-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-(2,2,2-trifluoroethoxy)benzoate
CID 77222106
(2E)-5-(2,4-diaminophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]methylidene]pentanoic acid
CID 67078181

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(2,2,3,4,4,4-hexafluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(2,2,3,4,4,4-hexafluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid (CID 87168851) is (E)-2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(2,2,3,4,4,4-hexafluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(2,2,3,4,4,4-hexafluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(2,2,3,4,4,4-hexafluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid is Nc1cc(N)cc(C/C(=C\c2ccc(OC(=O)c3ccc(OCC(F)(F)C(F)C(F)(F)F)cc3)cc2)C(=O)O)c1.
What is the InChIKey of (E)-2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(2,2,3,4,4,4-hexafluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
The InChIKey is QHXRGUNMVRNSLM-GIJQJNRQSA-N. The full InChI is InChI=1S/C27H22F6N2O5/c28-25(27(31,32)33)26(29,30)14-39-21-7-3-17(4-8-21)24(38)40-22-5-1-15(2-6-22)9-18(23(36)37)10-16-11-19(34)13-20(35)12-16/h1-9,11-13,25H,10,14,34-35H2,(H,36,37)/b18-9+.
What are the key properties of (E)-2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(2,2,3,4,4,4-hexafluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
(E)-2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(2,2,3,4,4,4-hexafluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid has a molecular weight of 568.47 g/mol, XLogP of 5.70, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(2,2,3,4,4,4-hexafluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 87168851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).