(E)-3-[3-[(2,4-difluorophenyl)carbamoylamino]-4-(ethylamino)phenyl]but-2-enoic acid

C19H19F2N3O3 — CID 163905035

IUPAC(E)-3-[3-[(2,4-difluorophenyl)carbamoylamino]-4-(ethylamino)phenyl]but-2-enoic acid
SMILESCCNc1ccc(/C(C)=C/C(=O)O)cc1NC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C19H19F2N3O3/c1-3-22-16-6-4-12(11(2)8-18(25)26)9-17(16)24-19(27)23-15-7-5-13(20)10-14(15)21/h4-10,22H,3H2,1-2H3,(H,25,26)(H2,23,24,27)/b11-8+
InChIKeyQNEJJYRZYIIQFD-DHZHZOJOSA-N
MW375.38 g/mol
LogP4.53
Rot. Bonds6

About (E)-3-[3-[(2,4-difluorophenyl)carbamoylamino]-4-(ethylamino)phenyl]but-2-enoic acid

(E)-3-[3-[(2,4-difluorophenyl)carbamoylamino]-4-(ethylamino)phenyl]but-2-enoic acid (PubChem CID 163905035) has the molecular formula C19H19F2N3O3 and a molecular weight of 375.38 g/mol. Its IUPAC name is (E)-3-[3-[(2,4-difluorophenyl)carbamoylamino]-4-(ethylamino)phenyl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(2,4-difluorophenyl)carbamoylamino]-4-(ethylamino)phenyl]but-2-enoic acid
PubChem CID163905035
Molecular FormulaC19H19F2N3O3
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Name(E)-3-[3-[(2,4-difluorophenyl)carbamoylamino]-4-(ethylamino)phenyl]but-2-enoic acid
SMILESCCNc1ccc(/C(C)=C/C(=O)O)cc1NC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C19H19F2N3O3/c1-3-22-16-6-4-12(11(2)8-18(25)26)9-17(16)24-19(27)23-15-7-5-13(20)10-14(15)21/h4-10,22H,3H2,1-2H3,(H,25,26)(H2,23,24,27)/b11-8+
InChIKeyQNEJJYRZYIIQFD-DHZHZOJOSA-N
XLogP4.53
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[3-[(2,4-difluorophenyl)carbamoylamino]-4-(ethylamino)phenyl]but-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

(E)-3-[4-(dibutylamino)-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]but-2-enoic acid
CID 147558885
3-[(2,4-difluorophenyl)carbamoylamino]-4-methylbenzoic acid
CID 1297024
ethyl 3-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]but-2-enoate
CID 150474491
N-(2,4-difluorophenyl)-2-oxoacetamide
CID 115165918
(E)-4-[(2,4-difluorophenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 28746433
1-(2,4-difluorophenyl)-3-(4-fluoro-2-methylphenyl)urea
CID 17263659
4-(ethylamino)-3-fluorobenzoic acid
CID 62711804
1-(2,4-difluorophenyl)-3-(2-methylprop-1-enyl)urea
CID 108910070
1-(2,4-difluorophenyl)-3-(5-fluoro-2-methylphenyl)urea
CID 46859678
5-chloro-N-(2,4-difluorophenyl)-2-(ethylamino)benzamide
CID 62166930
N-(2,4-difluorophenyl)-4-ethylbenzamide
CID 2478391
1-(2,4-difluorophenyl)-3-pentan-3-ylurea
CID 6469007

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(2,4-difluorophenyl)carbamoylamino]-4-(ethylamino)phenyl]but-2-enoic acid?
The IUPAC name of (E)-3-[3-[(2,4-difluorophenyl)carbamoylamino]-4-(ethylamino)phenyl]but-2-enoic acid (CID 163905035) is (E)-3-[3-[(2,4-difluorophenyl)carbamoylamino]-4-(ethylamino)phenyl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(2,4-difluorophenyl)carbamoylamino]-4-(ethylamino)phenyl]but-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(2,4-difluorophenyl)carbamoylamino]-4-(ethylamino)phenyl]but-2-enoic acid is CCNc1ccc(/C(C)=C/C(=O)O)cc1NC(=O)Nc1ccc(F)cc1F.
What is the InChIKey of (E)-3-[3-[(2,4-difluorophenyl)carbamoylamino]-4-(ethylamino)phenyl]but-2-enoic acid?
The InChIKey is QNEJJYRZYIIQFD-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H19F2N3O3/c1-3-22-16-6-4-12(11(2)8-18(25)26)9-17(16)24-19(27)23-15-7-5-13(20)10-14(15)21/h4-10,22H,3H2,1-2H3,(H,25,26)(H2,23,24,27)/b11-8+.
What are the key properties of (E)-3-[3-[(2,4-difluorophenyl)carbamoylamino]-4-(ethylamino)phenyl]but-2-enoic acid?
(E)-3-[3-[(2,4-difluorophenyl)carbamoylamino]-4-(ethylamino)phenyl]but-2-enoic acid has a molecular weight of 375.38 g/mol, XLogP of 4.53, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(2,4-difluorophenyl)carbamoylamino]-4-(ethylamino)phenyl]but-2-enoic acid is sourced from PubChem (CID 163905035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).