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

C25H31F2N3O3 — CID 147558885

IUPAC(E)-3-[4-(dibutylamino)-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]but-2-enoic acid
SMILESCCCCN(CCCC)c1ccc(/C(C)=C/C(=O)O)cc1NC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C25H31F2N3O3/c1-4-6-12-30(13-7-5-2)23-11-8-18(17(3)14-24(31)32)15-22(23)29-25(33)28-21-10-9-19(26)16-20(21)27/h8-11,14-16H,4-7,12-13H2,1-3H3,(H,31,32)(H2,28,29,33)/b17-14+
InChIKeyFSFTVPAHLTZQEA-SAPNQHFASA-N
MW459.54 g/mol
LogP6.50
Rot. Bonds11

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

(E)-3-[4-(dibutylamino)-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]but-2-enoic acid (PubChem CID 147558885) has the molecular formula C25H31F2N3O3 and a molecular weight of 459.54 g/mol. Its IUPAC name is (E)-3-[4-(dibutylamino)-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(dibutylamino)-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]but-2-enoic acid
PubChem CID147558885
Molecular FormulaC25H31F2N3O3
Molecular Weight459.54 g/mol
Exact Mass459.23
IUPAC Name(E)-3-[4-(dibutylamino)-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]but-2-enoic acid
SMILESCCCCN(CCCC)c1ccc(/C(C)=C/C(=O)O)cc1NC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C25H31F2N3O3/c1-4-6-12-30(13-7-5-2)23-11-8-18(17(3)14-24(31)32)15-22(23)29-25(33)28-21-10-9-19(26)16-20(21)27/h8-11,14-16H,4-7,12-13H2,1-3H3,(H,31,32)(H2,28,29,33)/b17-14+
InChIKeyFSFTVPAHLTZQEA-SAPNQHFASA-N
XLogP6.50
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-[(2,4-difluorophenyl)carbamoylamino]-4-(ethylamino)phenyl]but-2-enoic acid
CID 163905035
ethyl 3-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]but-2-enoate
CID 150474491
N-(2,4-difluorophenyl)hexanamide
CID 3484261
butyl 4-[(2,4-difluorophenyl)carbamoylamino]benzoate
CID 46859665
2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]acetic acid
CID 130303088
3-[(2,4-difluorophenyl)carbamoylamino]-4-methylbenzoic acid
CID 1297024
4-[butyl(ethyl)amino]-3-[(2-fluorobenzoyl)amino]benzoic acid
CID 53052914
1-[4-(diethylamino)phenyl]-3-(2,4-difluorophenyl)urea
CID 970808
1-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 130303179
3-[acetyl(pentyl)amino]-N-(2,4-difluorophenyl)propanamide
CID 113123156
3-[butyl(methylsulfonyl)amino]-N-(2,4-difluorophenyl)propanamide
CID 113136791
(E)-4-[(2,4-difluorophenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 28746433

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dibutylamino)-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]but-2-enoic acid?
The IUPAC name of (E)-3-[4-(dibutylamino)-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]but-2-enoic acid (CID 147558885) is (E)-3-[4-(dibutylamino)-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(dibutylamino)-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]but-2-enoic acid?
The canonical SMILES for (E)-3-[4-(dibutylamino)-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]but-2-enoic acid is CCCCN(CCCC)c1ccc(/C(C)=C/C(=O)O)cc1NC(=O)Nc1ccc(F)cc1F.
What is the InChIKey of (E)-3-[4-(dibutylamino)-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]but-2-enoic acid?
The InChIKey is FSFTVPAHLTZQEA-SAPNQHFASA-N. The full InChI is InChI=1S/C25H31F2N3O3/c1-4-6-12-30(13-7-5-2)23-11-8-18(17(3)14-24(31)32)15-22(23)29-25(33)28-21-10-9-19(26)16-20(21)27/h8-11,14-16H,4-7,12-13H2,1-3H3,(H,31,32)(H2,28,29,33)/b17-14+.
What are the key properties of (E)-3-[4-(dibutylamino)-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]but-2-enoic acid?
(E)-3-[4-(dibutylamino)-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]but-2-enoic acid has a molecular weight of 459.54 g/mol, XLogP of 6.50, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dibutylamino)-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]but-2-enoic acid is sourced from PubChem (CID 147558885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).