(E)-4-[2-[4-[(E)-4-chloro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]-N-methylbut-2-enamide

C30H30ClFN4O2 — CID 134519365

IUPAC(E)-4-[2-[4-[(E)-4-chloro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]-N-methylbut-2-enamide
SMILESCNC(=O)/C=C/CNCCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cc1
InChIInChI=1S/C30H30ClFN4O2/c1-33-28(37)8-5-17-34-18-19-38-24-12-9-22(10-13-24)29(25(15-16-31)21-6-3-2-4-7-21)23-11-14-27-26(20-23)30(32)36-35-27/h2-14,20,34H,15-19H2,1H3,(H,33,37)(H,35,36)/b8-5+,29-25+
InChIKeyORQQPSBLEAKLLQ-SALCHAQFSA-N
MW533.05 g/mol
LogP5.56
Rot. Bonds12

About (E)-4-[2-[4-[(E)-4-chloro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]-N-methylbut-2-enamide

(E)-4-[2-[4-[(E)-4-chloro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]-N-methylbut-2-enamide (PubChem CID 134519365) has the molecular formula C30H30ClFN4O2 and a molecular weight of 533.05 g/mol. Its IUPAC name is (E)-4-[2-[4-[(E)-4-chloro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]-N-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-[2-[4-[(E)-4-chloro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]-N-methylbut-2-enamide
PubChem CID134519365
Molecular FormulaC30H30ClFN4O2
Molecular Weight533.05 g/mol
Exact Mass532.20
IUPAC Name(E)-4-[2-[4-[(E)-4-chloro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]-N-methylbut-2-enamide
SMILESCNC(=O)/C=C/CNCCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cc1
InChIInChI=1S/C30H30ClFN4O2/c1-33-28(37)8-5-17-34-18-19-38-24-12-9-22(10-13-24)29(25(15-16-31)21-6-3-2-4-7-21)23-11-14-27-26(20-23)30(32)36-35-27/h2-14,20,34H,15-19H2,1H3,(H,33,37)(H,35,36)/b8-5+,29-25+
InChIKeyORQQPSBLEAKLLQ-SALCHAQFSA-N
XLogP5.56
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.05
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-7-[4-[1-(3-fluoro-2H-indazol-5-yl)-4-hydroxy-2-phenylbut-1-enyl]phenoxy]-N-methylhept-2-enamide
CID 159085562
(E)-N,N-bis(trideuteriomethyl)-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]but-2-enamide
CID 134519361
(E)-7-[4-[(E)-1-(3-fluoro-2H-indazol-5-yl)-3-methyl-2-phenylbut-1-enyl]phenoxy]-N-methylhept-2-enamide
CID 157175212
(E)-7-[6-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]pyridazin-3-yl]oxy-N-methylhept-2-enamide
CID 147207009
N,N,3-trimethyl-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]butanamide
CID 163479146
(E)-1-pyrrolidin-1-yl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-en-1-one
CID 134519253
7-[4-[(E)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-1-pyrrolidin-1-ylheptan-1-one
CID 147416727
(E)-N,N-dimethyl-4-[2-[4-[(Z)-2-(4-methylphenyl)-1-phenylbut-1-enyl]phenoxy]ethylamino]but-2-enamide
CID 145199828
2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine formate
CID 131723672
N-methyl-4-[2-[4-[(E)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]butanamide
CID 134519217
2-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butanamide
CID 134543888
2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl 2,2-dimethylpropanoate
CID 90102187

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[4-[(E)-4-chloro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]-N-methylbut-2-enamide?
The IUPAC name of (E)-4-[2-[4-[(E)-4-chloro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]-N-methylbut-2-enamide (CID 134519365) is (E)-4-[2-[4-[(E)-4-chloro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]-N-methylbut-2-enamide.
What is the SMILES notation for (E)-4-[2-[4-[(E)-4-chloro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]-N-methylbut-2-enamide?
The canonical SMILES for (E)-4-[2-[4-[(E)-4-chloro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]-N-methylbut-2-enamide is CNC(=O)/C=C/CNCCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cc1.
What is the InChIKey of (E)-4-[2-[4-[(E)-4-chloro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]-N-methylbut-2-enamide?
The InChIKey is ORQQPSBLEAKLLQ-SALCHAQFSA-N. The full InChI is InChI=1S/C30H30ClFN4O2/c1-33-28(37)8-5-17-34-18-19-38-24-12-9-22(10-13-24)29(25(15-16-31)21-6-3-2-4-7-21)23-11-14-27-26(20-23)30(32)36-35-27/h2-14,20,34H,15-19H2,1H3,(H,33,37)(H,35,36)/b8-5+,29-25+.
What are the key properties of (E)-4-[2-[4-[(E)-4-chloro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]-N-methylbut-2-enamide?
(E)-4-[2-[4-[(E)-4-chloro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]-N-methylbut-2-enamide has a molecular weight of 533.05 g/mol, XLogP of 5.56, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-[4-[(E)-4-chloro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]-N-methylbut-2-enamide is sourced from PubChem (CID 134519365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).