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

C28H27F3N2O5 — CID 66823415

IUPAC2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoic acid
SMILESNc1cc(N)cc(CC(=Cc2ccc(OC(=O)c3ccc(OCCCCC(F)(F)F)cc3)cc2)C(=O)O)c1
InChIInChI=1S/C28H27F3N2O5/c29-28(30,31)11-1-2-12-37-24-9-5-20(6-10-24)27(36)38-25-7-3-18(4-8-25)13-21(26(34)35)14-19-15-22(32)17-23(33)16-19/h3-10,13,15-17H,1-2,11-12,14,32-33H2,(H,34,35)
InChIKeyCZQJTGKXASZSOS-UHFFFAOYSA-N
MW528.53 g/mol
LogP5.89
Rot. Bonds11

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

2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoic acid (PubChem CID 66823415) has the molecular formula C28H27F3N2O5 and a molecular weight of 528.53 g/mol. Its IUPAC name is 2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoic acid
PubChem CID66823415
Molecular FormulaC28H27F3N2O5
Molecular Weight528.53 g/mol
Exact Mass528.19
IUPAC Name2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoic acid
SMILESNc1cc(N)cc(CC(=Cc2ccc(OC(=O)c3ccc(OCCCCC(F)(F)F)cc3)cc2)C(=O)O)c1
InChIInChI=1S/C28H27F3N2O5/c29-28(30,31)11-1-2-12-37-24-9-5-20(6-10-24)27(36)38-25-7-3-18(4-8-25)13-21(26(34)35)14-19-15-22(32)17-23(33)16-19/h3-10,13,15-17H,1-2,11-12,14,32-33H2,(H,34,35)
InChIKeyCZQJTGKXASZSOS-UHFFFAOYSA-N
XLogP5.89
TPSA124.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.53
LogP ≤ 55.89
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': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3,5-diaminophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid
CID 66822861
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
(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-(3,5-diaminophenyl)-2-[[4-[4-(4,4,5,5,5-pentafluoropentoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid
CID 173022218
(2E)-5-(2,4-diaminophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]methylidene]pentanoic acid
CID 67078181
5-(3,5-diaminophenyl)-2-[[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]methylidene]pentanoic acid
CID 66822885
8-[3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]octyl 3,5-diaminobenzoate
CID 66823122
(2E)-4-(3,5-diaminophenyl)-2-[[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid
CID 66822956
4-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]butyl 3,5-diaminobenzoate
CID 66822873
7-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyheptyl 3,5-diaminobenzoate
CID 66822365
[4-[2-(3,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(5,5,5-trifluoropentoxy)benzoate
CID 175178360

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
The IUPAC name of 2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoic acid (CID 66823415) is 2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
The canonical SMILES for 2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoic acid is Nc1cc(N)cc(CC(=Cc2ccc(OC(=O)c3ccc(OCCCCC(F)(F)F)cc3)cc2)C(=O)O)c1.
What is the InChIKey of 2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
The InChIKey is CZQJTGKXASZSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O5/c29-28(30,31)11-1-2-12-37-24-9-5-20(6-10-24)27(36)38-25-7-3-18(4-8-25)13-21(26(34)35)14-19-15-22(32)17-23(33)16-19/h3-10,13,15-17H,1-2,11-12,14,32-33H2,(H,34,35).
What are the key properties of 2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoic acid has a molecular weight of 528.53 g/mol, XLogP of 5.89, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 66823415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).