ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoate

C29H25ClFNO2 — CID 137445379

IUPACethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(/C(=C(/CC)c2ccc(F)cc2Cl)c2cc3ccccc3[nH]2)cc1
InChIInChI=1S/C29H25ClFNO2/c1-3-23(24-15-14-22(31)18-25(24)30)29(27-17-21-7-5-6-8-26(21)32-27)20-12-9-19(10-13-20)11-16-28(33)34-4-2/h5-18,32H,3-4H2,1-2H3/b16-11+,29-23+
InChIKeyYWAVZPZQGHQMDM-MHDBADHVSA-N
MW473.98 g/mol
LogP7.91
Rot. Bonds7

About ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoate

ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoate (PubChem CID 137445379) has the molecular formula C29H25ClFNO2 and a molecular weight of 473.98 g/mol. Its IUPAC name is ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoate
PubChem CID137445379
Molecular FormulaC29H25ClFNO2
Molecular Weight473.98 g/mol
Exact Mass473.16
IUPAC Nameethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(/C(=C(/CC)c2ccc(F)cc2Cl)c2cc3ccccc3[nH]2)cc1
InChIInChI=1S/C29H25ClFNO2/c1-3-23(24-15-14-22(31)18-25(24)30)29(27-17-21-7-5-6-8-26(21)32-27)20-12-9-19(10-13-20)11-16-28(33)34-4-2/h5-18,32H,3-4H2,1-2H3/b16-11+,29-23+
InChIKeyYWAVZPZQGHQMDM-MHDBADHVSA-N
XLogP7.91
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.98
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(6-fluoro-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoate
CID 137445460
(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 137445450
ethyl 3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoate
CID 174686994
ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoate
CID 66794870
(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-chloro-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 137445449
(E)-4-[4-[(E)-2-(2,5-dichlorothiophen-3-yl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]but-3-en-2-one
CID 163518206
ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)-2,3-dihydroindazol-5-yl]but-1-enyl]phenyl]prop-2-enoate
CID 90179346
methyl (E)-3-[4-[(E)-1-(4-amino-3-methanimidoylphenyl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoate
CID 145017651
(E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 157434237
(E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid iodide
CID 157434236
3-[4-[1-(1,3-benzothiazol-5-yl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66803244
ethane;ethyl (E)-3-(1H-indol-2-yl)prop-2-enoate
CID 145445804

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoate (CID 137445379) is ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(/C(=C(/CC)c2ccc(F)cc2Cl)c2cc3ccccc3[nH]2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoate?
The InChIKey is YWAVZPZQGHQMDM-MHDBADHVSA-N. The full InChI is InChI=1S/C29H25ClFNO2/c1-3-23(24-15-14-22(31)18-25(24)30)29(27-17-21-7-5-6-8-26(21)32-27)20-12-9-19(10-13-20)11-16-28(33)34-4-2/h5-18,32H,3-4H2,1-2H3/b16-11+,29-23+.
What are the key properties of ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoate has a molecular weight of 473.98 g/mol, XLogP of 7.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoate is sourced from PubChem (CID 137445379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).